(6S)-6-amino-22-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,8,17,19,25-pentazatricyclo[16.5.2.021,24]pentacosa-18,20,22,24-tetraen-7-one

C32H48N8O — CID 134150279

IUPAC(6S)-6-amino-22-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,8,17,19,25-pentazatricyclo[16.5.2.021,24]pentacosa-18,20,22,24-tetraen-7-one
SMILESCN1CCN(Cc2ccc(-c3cn4c5nc(ncc35)NCCCCCCCCNC(=O)[C@@H](N)CCCC4)cc2)CC1
InChIInChI=1S/C32H48N8O/c1-38-18-20-39(21-19-38)23-25-11-13-26(14-12-25)28-24-40-17-9-6-10-29(33)31(41)34-15-7-4-2-3-5-8-16-35-32-36-22-27(28)30(40)37-32/h11-14,22,24,29H,2-10,15-21,23,33H2,1H3,(H,34,41)(H,35,36,37)/t29-/m0/s1
InChIKeyDKZQQJXYLNUWFT-LJAQVGFWSA-N
MW560.79 g/mol
LogP4.23
Rot. Bonds3

About (6S)-6-amino-22-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,8,17,19,25-pentazatricyclo[16.5.2.021,24]pentacosa-18,20,22,24-tetraen-7-one

(6S)-6-amino-22-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,8,17,19,25-pentazatricyclo[16.5.2.021,24]pentacosa-18,20,22,24-tetraen-7-one (PubChem CID 134150279) has the molecular formula C32H48N8O and a molecular weight of 560.79 g/mol. Its IUPAC name is (6S)-6-amino-22-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,8,17,19,25-pentazatricyclo[16.5.2.021,24]pentacosa-18,20,22,24-tetraen-7-one.

Molecular Properties

Compound Name(6S)-6-amino-22-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,8,17,19,25-pentazatricyclo[16.5.2.021,24]pentacosa-18,20,22,24-tetraen-7-one
PubChem CID134150279
Molecular FormulaC32H48N8O
Molecular Weight560.79 g/mol
Exact Mass560.40
IUPAC Name(6S)-6-amino-22-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,8,17,19,25-pentazatricyclo[16.5.2.021,24]pentacosa-18,20,22,24-tetraen-7-one
SMILESCN1CCN(Cc2ccc(-c3cn4c5nc(ncc35)NCCCCCCCCNC(=O)[C@@H](N)CCCC4)cc2)CC1
InChIInChI=1S/C32H48N8O/c1-38-18-20-39(21-19-38)23-25-11-13-26(14-12-25)28-24-40-17-9-6-10-29(33)31(41)34-15-7-4-2-3-5-8-16-35-32-36-22-27(28)30(40)37-32/h11-14,22,24,29H,2-10,15-21,23,33H2,1H3,(H,34,41)(H,35,36,37)/t29-/m0/s1
InChIKeyDKZQQJXYLNUWFT-LJAQVGFWSA-N
XLogP4.23
TPSA104.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.79
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (6S)-6-amino-22-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,8,17,19,25-pentazatricyclo[16.5.2.021,24]pentacosa-18,20,22,24-tetraen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-amino-22-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,8,17,19,25-pentazatricyclo[16.5.2.021,24]pentacosa-18,20,22,24-tetraen-7-one?
The IUPAC name of (6S)-6-amino-22-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,8,17,19,25-pentazatricyclo[16.5.2.021,24]pentacosa-18,20,22,24-tetraen-7-one (CID 134150279) is (6S)-6-amino-22-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,8,17,19,25-pentazatricyclo[16.5.2.021,24]pentacosa-18,20,22,24-tetraen-7-one.
What is the SMILES notation for (6S)-6-amino-22-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,8,17,19,25-pentazatricyclo[16.5.2.021,24]pentacosa-18,20,22,24-tetraen-7-one?
The canonical SMILES for (6S)-6-amino-22-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,8,17,19,25-pentazatricyclo[16.5.2.021,24]pentacosa-18,20,22,24-tetraen-7-one is CN1CCN(Cc2ccc(-c3cn4c5nc(ncc35)NCCCCCCCCNC(=O)[C@@H](N)CCCC4)cc2)CC1.
What is the InChIKey of (6S)-6-amino-22-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,8,17,19,25-pentazatricyclo[16.5.2.021,24]pentacosa-18,20,22,24-tetraen-7-one?
The InChIKey is DKZQQJXYLNUWFT-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H48N8O/c1-38-18-20-39(21-19-38)23-25-11-13-26(14-12-25)28-24-40-17-9-6-10-29(33)31(41)34-15-7-4-2-3-5-8-16-35-32-36-22-27(28)30(40)37-32/h11-14,22,24,29H,2-10,15-21,23,33H2,1H3,(H,34,41)(H,35,36,37)/t29-/m0/s1.
What are the key properties of (6S)-6-amino-22-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,8,17,19,25-pentazatricyclo[16.5.2.021,24]pentacosa-18,20,22,24-tetraen-7-one?
(6S)-6-amino-22-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,8,17,19,25-pentazatricyclo[16.5.2.021,24]pentacosa-18,20,22,24-tetraen-7-one has a molecular weight of 560.79 g/mol, XLogP of 4.23, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-amino-22-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,8,17,19,25-pentazatricyclo[16.5.2.021,24]pentacosa-18,20,22,24-tetraen-7-one is sourced from PubChem (CID 134150279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).