benzyl N-[1-[(3R)-3-[[methyl-[[3-[[(3R)-3-[[methyl-[(5-methyl-2-pyridinyl)methyl]amino]methyl]-5-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate

C62H76N10O4 — CID 146398442

IUPACbenzyl N-[1-[(3R)-3-[[methyl-[[3-[[(3R)-3-[[methyl-[(5-methyl-2-pyridinyl)methyl]amino]methyl]-5-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate
SMILESCc1ccc(CN(C)C[C@H]2Cc3c(cc(Cc4cccnc4CN(C)C[C@H]4Cc5c(cccc5N5CCC(NC(=O)OCc6ccccc6)CC5)CN4)cc3N3CCC(NC(=O)OCc4ccccc4)CC3)CN2)nc1
InChIInChI=1S/C62H76N10O4/c1-44-19-20-53(64-35-44)38-69(2)39-55-34-57-50(37-66-55)31-47(32-60(57)72-28-23-52(24-29-72)68-62(74)76-43-46-14-8-5-9-15-46)30-48-17-11-25-63-58(48)41-70(3)40-54-33-56-49(36-65-54)16-10-18-59(56)71-26-21-51(22-27-71)67-61(73)75-42-45-12-6-4-7-13-45/h4-20,25,31-32,35,51-52,54-55,65-66H,21-24,26-30,33-34,36-43H2,1-3H3,(H,67,73)(H,68,74)/t54-,55-/m1/s1
InChIKeyUDYQBJOKGMYGLT-RMLGUUAGSA-N
MW1025.36 g/mol
LogP8.46
Rot. Bonds18

About benzyl N-[1-[(3R)-3-[[methyl-[[3-[[(3R)-3-[[methyl-[(5-methyl-2-pyridinyl)methyl]amino]methyl]-5-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate

benzyl N-[1-[(3R)-3-[[methyl-[[3-[[(3R)-3-[[methyl-[(5-methyl-2-pyridinyl)methyl]amino]methyl]-5-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate (PubChem CID 146398442) has the molecular formula C62H76N10O4 and a molecular weight of 1025.36 g/mol. Its IUPAC name is benzyl N-[1-[(3R)-3-[[methyl-[[3-[[(3R)-3-[[methyl-[(5-methyl-2-pyridinyl)methyl]amino]methyl]-5-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[(3R)-3-[[methyl-[[3-[[(3R)-3-[[methyl-[(5-methyl-2-pyridinyl)methyl]amino]methyl]-5-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate
PubChem CID146398442
Molecular FormulaC62H76N10O4
Molecular Weight1025.36 g/mol
Exact Mass1024.61
IUPAC Namebenzyl N-[1-[(3R)-3-[[methyl-[[3-[[(3R)-3-[[methyl-[(5-methyl-2-pyridinyl)methyl]amino]methyl]-5-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate
SMILESCc1ccc(CN(C)C[C@H]2Cc3c(cc(Cc4cccnc4CN(C)C[C@H]4Cc5c(cccc5N5CCC(NC(=O)OCc6ccccc6)CC5)CN4)cc3N3CCC(NC(=O)OCc4ccccc4)CC3)CN2)nc1
InChIInChI=1S/C62H76N10O4/c1-44-19-20-53(64-35-44)38-69(2)39-55-34-57-50(37-66-55)31-47(32-60(57)72-28-23-52(24-29-72)68-62(74)76-43-46-14-8-5-9-15-46)30-48-17-11-25-63-58(48)41-70(3)40-54-33-56-49(36-65-54)16-10-18-59(56)71-26-21-51(22-27-71)67-61(73)75-42-45-12-6-4-7-13-45/h4-20,25,31-32,35,51-52,54-55,65-66H,21-24,26-30,33-34,36-43H2,1-3H3,(H,67,73)(H,68,74)/t54-,55-/m1/s1
InChIKeyUDYQBJOKGMYGLT-RMLGUUAGSA-N
XLogP8.46
TPSA139.46 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.36
LogP ≤ 58.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze benzyl N-[1-[(3R)-3-[[methyl-[[3-[[(3R)-3-[[methyl-[(5-methyl-2-pyridinyl)methyl]amino]methyl]-5-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(3R)-3-[[methyl-[[3-[[(3R)-3-[[methyl-[(5-methyl-2-pyridinyl)methyl]amino]methyl]-5-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate?
The IUPAC name of benzyl N-[1-[(3R)-3-[[methyl-[[3-[[(3R)-3-[[methyl-[(5-methyl-2-pyridinyl)methyl]amino]methyl]-5-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate (CID 146398442) is benzyl N-[1-[(3R)-3-[[methyl-[[3-[[(3R)-3-[[methyl-[(5-methyl-2-pyridinyl)methyl]amino]methyl]-5-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[(3R)-3-[[methyl-[[3-[[(3R)-3-[[methyl-[(5-methyl-2-pyridinyl)methyl]amino]methyl]-5-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate?
The canonical SMILES for benzyl N-[1-[(3R)-3-[[methyl-[[3-[[(3R)-3-[[methyl-[(5-methyl-2-pyridinyl)methyl]amino]methyl]-5-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate is Cc1ccc(CN(C)C[C@H]2Cc3c(cc(Cc4cccnc4CN(C)C[C@H]4Cc5c(cccc5N5CCC(NC(=O)OCc6ccccc6)CC5)CN4)cc3N3CCC(NC(=O)OCc4ccccc4)CC3)CN2)nc1.
What is the InChIKey of benzyl N-[1-[(3R)-3-[[methyl-[[3-[[(3R)-3-[[methyl-[(5-methyl-2-pyridinyl)methyl]amino]methyl]-5-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate?
The InChIKey is UDYQBJOKGMYGLT-RMLGUUAGSA-N. The full InChI is InChI=1S/C62H76N10O4/c1-44-19-20-53(64-35-44)38-69(2)39-55-34-57-50(37-66-55)31-47(32-60(57)72-28-23-52(24-29-72)68-62(74)76-43-46-14-8-5-9-15-46)30-48-17-11-25-63-58(48)41-70(3)40-54-33-56-49(36-65-54)16-10-18-59(56)71-26-21-51(22-27-71)67-61(73)75-42-45-12-6-4-7-13-45/h4-20,25,31-32,35,51-52,54-55,65-66H,21-24,26-30,33-34,36-43H2,1-3H3,(H,67,73)(H,68,74)/t54-,55-/m1/s1.
What are the key properties of benzyl N-[1-[(3R)-3-[[methyl-[[3-[[(3R)-3-[[methyl-[(5-methyl-2-pyridinyl)methyl]amino]methyl]-5-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate?
benzyl N-[1-[(3R)-3-[[methyl-[[3-[[(3R)-3-[[methyl-[(5-methyl-2-pyridinyl)methyl]amino]methyl]-5-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate has a molecular weight of 1025.36 g/mol, XLogP of 8.46, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[(3R)-3-[[methyl-[[3-[[(3R)-3-[[methyl-[(5-methyl-2-pyridinyl)methyl]amino]methyl]-5-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 146398442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).