4-methyl-1-[(3R)-3-[[methyl-[(8S)-5-[(3S)-3-[[methyl-[(8S)-5-[(3R)-5-(4-methylpiperazin-1-yl)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperazin-2-one

C75H99N15O — CID 146398466

IUPAC4-methyl-1-[(3R)-3-[[methyl-[(8S)-5-[(3S)-3-[[methyl-[(8S)-5-[(3R)-5-(4-methylpiperazin-1-yl)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperazin-2-one
SMILESCN1CCN(c2cc(C3CC[C@H](N(C)C[C@@H]4Cc5c(cc(C6CC[C@H](N(C)C[C@H]7Cc8c(cccc8N8CCN(C)CC8=O)CN7)c7ncccc76)cc5N5CCN(C)CC5)CN4)c4ncccc43)cc3c2C[C@H](CN(C)[C@H]2CCCc4cccnc42)NC3)CC1
InChIInChI=1S/C75H99N15O/c1-82-26-31-88(32-27-82)70-38-52(36-54-44-80-57(41-64(54)70)46-85(4)67-18-7-12-50-14-9-23-76-73(50)67)60-20-22-69(75-62(60)16-11-25-78-75)87(6)48-58-42-65-55(45-81-58)37-53(39-71(65)89-33-28-83(2)29-34-89)59-19-21-68(74-61(59)15-10-24-77-74)86(5)47-56-40-63-51(43-79-56)13-8-17-66(63)90-35-30-84(3)49-72(90)91/h8-11,13-17,23-25,36-39,56-60,67-69,79-81H,7,12,18-22,26-35,40-49H2,1-6H3/t56-,57-,58+,59?,60?,67+,68+,69+/m1/s1
InChIKeyYKXRXPNJVCOUDS-NNNCDPLXSA-N
MW1226.72 g/mol
LogP7.90
Rot. Bonds14

About 4-methyl-1-[(3R)-3-[[methyl-[(8S)-5-[(3S)-3-[[methyl-[(8S)-5-[(3R)-5-(4-methylpiperazin-1-yl)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperazin-2-one

4-methyl-1-[(3R)-3-[[methyl-[(8S)-5-[(3S)-3-[[methyl-[(8S)-5-[(3R)-5-(4-methylpiperazin-1-yl)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperazin-2-one (PubChem CID 146398466) has the molecular formula C75H99N15O and a molecular weight of 1226.72 g/mol. Its IUPAC name is 4-methyl-1-[(3R)-3-[[methyl-[(8S)-5-[(3S)-3-[[methyl-[(8S)-5-[(3R)-5-(4-methylpiperazin-1-yl)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperazin-2-one.

Molecular Properties

Compound Name4-methyl-1-[(3R)-3-[[methyl-[(8S)-5-[(3S)-3-[[methyl-[(8S)-5-[(3R)-5-(4-methylpiperazin-1-yl)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperazin-2-one
PubChem CID146398466
Molecular FormulaC75H99N15O
Molecular Weight1226.72 g/mol
Exact Mass1225.82
IUPAC Name4-methyl-1-[(3R)-3-[[methyl-[(8S)-5-[(3S)-3-[[methyl-[(8S)-5-[(3R)-5-(4-methylpiperazin-1-yl)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperazin-2-one
SMILESCN1CCN(c2cc(C3CC[C@H](N(C)C[C@@H]4Cc5c(cc(C6CC[C@H](N(C)C[C@H]7Cc8c(cccc8N8CCN(C)CC8=O)CN7)c7ncccc76)cc5N5CCN(C)CC5)CN4)c4ncccc43)cc3c2C[C@H](CN(C)[C@H]2CCCc4cccnc42)NC3)CC1
InChIInChI=1S/C75H99N15O/c1-82-26-31-88(32-27-82)70-38-52(36-54-44-80-57(41-64(54)70)46-85(4)67-18-7-12-50-14-9-23-76-73(50)67)60-20-22-69(75-62(60)16-11-25-78-75)87(6)48-58-42-65-55(45-81-58)37-53(39-71(65)89-33-28-83(2)29-34-89)59-19-21-68(74-61(59)15-10-24-77-74)86(5)47-56-40-63-51(43-79-56)13-8-17-66(63)90-35-30-84(3)49-72(90)91/h8-11,13-17,23-25,36-39,56-60,67-69,79-81H,7,12,18-22,26-35,40-49H2,1-6H3/t56-,57-,58+,59?,60?,67+,68+,69+/m1/s1
InChIKeyYKXRXPNJVCOUDS-NNNCDPLXSA-N
XLogP7.90
TPSA120.99 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001226.72
LogP ≤ 57.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 4-methyl-1-[(3R)-3-[[methyl-[(8S)-5-[(3S)-3-[[methyl-[(8S)-5-[(3R)-5-(4-methylpiperazin-1-yl)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(3R)-3-[[methyl-[(8S)-5-[(3S)-3-[[methyl-[(8S)-5-[(3R)-5-(4-methylpiperazin-1-yl)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperazin-2-one?
The IUPAC name of 4-methyl-1-[(3R)-3-[[methyl-[(8S)-5-[(3S)-3-[[methyl-[(8S)-5-[(3R)-5-(4-methylpiperazin-1-yl)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperazin-2-one (CID 146398466) is 4-methyl-1-[(3R)-3-[[methyl-[(8S)-5-[(3S)-3-[[methyl-[(8S)-5-[(3R)-5-(4-methylpiperazin-1-yl)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperazin-2-one.
What is the SMILES notation for 4-methyl-1-[(3R)-3-[[methyl-[(8S)-5-[(3S)-3-[[methyl-[(8S)-5-[(3R)-5-(4-methylpiperazin-1-yl)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperazin-2-one?
The canonical SMILES for 4-methyl-1-[(3R)-3-[[methyl-[(8S)-5-[(3S)-3-[[methyl-[(8S)-5-[(3R)-5-(4-methylpiperazin-1-yl)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperazin-2-one is CN1CCN(c2cc(C3CC[C@H](N(C)C[C@@H]4Cc5c(cc(C6CC[C@H](N(C)C[C@H]7Cc8c(cccc8N8CCN(C)CC8=O)CN7)c7ncccc76)cc5N5CCN(C)CC5)CN4)c4ncccc43)cc3c2C[C@H](CN(C)[C@H]2CCCc4cccnc42)NC3)CC1.
What is the InChIKey of 4-methyl-1-[(3R)-3-[[methyl-[(8S)-5-[(3S)-3-[[methyl-[(8S)-5-[(3R)-5-(4-methylpiperazin-1-yl)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperazin-2-one?
The InChIKey is YKXRXPNJVCOUDS-NNNCDPLXSA-N. The full InChI is InChI=1S/C75H99N15O/c1-82-26-31-88(32-27-82)70-38-52(36-54-44-80-57(41-64(54)70)46-85(4)67-18-7-12-50-14-9-23-76-73(50)67)60-20-22-69(75-62(60)16-11-25-78-75)87(6)48-58-42-65-55(45-81-58)37-53(39-71(65)89-33-28-83(2)29-34-89)59-19-21-68(74-61(59)15-10-24-77-74)86(5)47-56-40-63-51(43-79-56)13-8-17-66(63)90-35-30-84(3)49-72(90)91/h8-11,13-17,23-25,36-39,56-60,67-69,79-81H,7,12,18-22,26-35,40-49H2,1-6H3/t56-,57-,58+,59?,60?,67+,68+,69+/m1/s1.
What are the key properties of 4-methyl-1-[(3R)-3-[[methyl-[(8S)-5-[(3S)-3-[[methyl-[(8S)-5-[(3R)-5-(4-methylpiperazin-1-yl)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperazin-2-one?
4-methyl-1-[(3R)-3-[[methyl-[(8S)-5-[(3S)-3-[[methyl-[(8S)-5-[(3R)-5-(4-methylpiperazin-1-yl)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperazin-2-one has a molecular weight of 1226.72 g/mol, XLogP of 7.90, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(3R)-3-[[methyl-[(8S)-5-[(3S)-3-[[methyl-[(8S)-5-[(3R)-5-(4-methylpiperazin-1-yl)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperazin-2-one is sourced from PubChem (CID 146398466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).