(5S)-5-amino-19-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,7,14,16,22-pentazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-one

C29H42N8O — CID 134149641

IUPAC(5S)-5-amino-19-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,7,14,16,22-pentazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-one
SMILESCN1CCN(Cc2ccc(-c3cn4c5nc(ncc35)NCCCCCCNC(=O)[C@@H](N)CCC4)cc2)CC1
InChIInChI=1S/C29H42N8O/c1-35-15-17-36(18-16-35)20-22-8-10-23(11-9-22)25-21-37-14-6-7-26(30)28(38)31-12-4-2-3-5-13-32-29-33-19-24(25)27(37)34-29/h8-11,19,21,26H,2-7,12-18,20,30H2,1H3,(H,31,38)(H,32,33,34)/t26-/m0/s1
InChIKeyVNERMGVCIRNEMM-SANMLTNESA-N
MW518.71 g/mol
LogP3.06
Rot. Bonds3

About (5S)-5-amino-19-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,7,14,16,22-pentazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-one

(5S)-5-amino-19-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,7,14,16,22-pentazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-one (PubChem CID 134149641) has the molecular formula C29H42N8O and a molecular weight of 518.71 g/mol. Its IUPAC name is (5S)-5-amino-19-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,7,14,16,22-pentazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-one.

Molecular Properties

Compound Name(5S)-5-amino-19-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,7,14,16,22-pentazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-one
PubChem CID134149641
Molecular FormulaC29H42N8O
Molecular Weight518.71 g/mol
Exact Mass518.35
IUPAC Name(5S)-5-amino-19-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,7,14,16,22-pentazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-one
SMILESCN1CCN(Cc2ccc(-c3cn4c5nc(ncc35)NCCCCCCNC(=O)[C@@H](N)CCC4)cc2)CC1
InChIInChI=1S/C29H42N8O/c1-35-15-17-36(18-16-35)20-22-8-10-23(11-9-22)25-21-37-14-6-7-26(30)28(38)31-12-4-2-3-5-13-32-29-33-19-24(25)27(37)34-29/h8-11,19,21,26H,2-7,12-18,20,30H2,1H3,(H,31,38)(H,32,33,34)/t26-/m0/s1
InChIKeyVNERMGVCIRNEMM-SANMLTNESA-N
XLogP3.06
TPSA104.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.71
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (5S)-5-amino-19-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,7,14,16,22-pentazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-amino-19-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,7,14,16,22-pentazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-one?
The IUPAC name of (5S)-5-amino-19-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,7,14,16,22-pentazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-one (CID 134149641) is (5S)-5-amino-19-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,7,14,16,22-pentazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-one.
What is the SMILES notation for (5S)-5-amino-19-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,7,14,16,22-pentazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-one?
The canonical SMILES for (5S)-5-amino-19-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,7,14,16,22-pentazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-one is CN1CCN(Cc2ccc(-c3cn4c5nc(ncc35)NCCCCCCNC(=O)[C@@H](N)CCC4)cc2)CC1.
What is the InChIKey of (5S)-5-amino-19-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,7,14,16,22-pentazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-one?
The InChIKey is VNERMGVCIRNEMM-SANMLTNESA-N. The full InChI is InChI=1S/C29H42N8O/c1-35-15-17-36(18-16-35)20-22-8-10-23(11-9-22)25-21-37-14-6-7-26(30)28(38)31-12-4-2-3-5-13-32-29-33-19-24(25)27(37)34-29/h8-11,19,21,26H,2-7,12-18,20,30H2,1H3,(H,31,38)(H,32,33,34)/t26-/m0/s1.
What are the key properties of (5S)-5-amino-19-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,7,14,16,22-pentazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-one?
(5S)-5-amino-19-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,7,14,16,22-pentazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-one has a molecular weight of 518.71 g/mol, XLogP of 3.06, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-amino-19-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,7,14,16,22-pentazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-one is sourced from PubChem (CID 134149641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).