5-[4-(4-tert-butylpiperazin-1-yl)phenyl]-14-[(3-methyl-2-pyridinyl)methylamino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one

C35H37N5O — CID 90872504

IUPAC5-[4-(4-tert-butylpiperazin-1-yl)phenyl]-14-[(3-methyl-2-pyridinyl)methylamino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
SMILESCc1cccnc1CNc1ccc2ccc3ncc(-c4ccc(N5CCN(C(C)(C)C)CC5)cc4)cc3c(=O)c2c1
InChIInChI=1S/C35H37N5O/c1-24-6-5-15-36-33(24)23-37-28-11-7-26-10-14-32-31(34(41)30(26)21-28)20-27(22-38-32)25-8-12-29(13-9-25)39-16-18-40(19-17-39)35(2,3)4/h5-15,20-22,37H,16-19,23H2,1-4H3
InChIKeySLQUVZOQXZMRMO-UHFFFAOYSA-N
MW543.72 g/mol
LogP6.65
Rot. Bonds5

About 5-[4-(4-tert-butylpiperazin-1-yl)phenyl]-14-[(3-methyl-2-pyridinyl)methylamino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one

5-[4-(4-tert-butylpiperazin-1-yl)phenyl]-14-[(3-methyl-2-pyridinyl)methylamino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one (PubChem CID 90872504) has the molecular formula C35H37N5O and a molecular weight of 543.72 g/mol. Its IUPAC name is 5-[4-(4-tert-butylpiperazin-1-yl)phenyl]-14-[(3-methyl-2-pyridinyl)methylamino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one.

Molecular Properties

Compound Name5-[4-(4-tert-butylpiperazin-1-yl)phenyl]-14-[(3-methyl-2-pyridinyl)methylamino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
PubChem CID90872504
Molecular FormulaC35H37N5O
Molecular Weight543.72 g/mol
Exact Mass543.30
IUPAC Name5-[4-(4-tert-butylpiperazin-1-yl)phenyl]-14-[(3-methyl-2-pyridinyl)methylamino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
SMILESCc1cccnc1CNc1ccc2ccc3ncc(-c4ccc(N5CCN(C(C)(C)C)CC5)cc4)cc3c(=O)c2c1
InChIInChI=1S/C35H37N5O/c1-24-6-5-15-36-33(24)23-37-28-11-7-26-10-14-32-31(34(41)30(26)21-28)20-27(22-38-32)25-8-12-29(13-9-25)39-16-18-40(19-17-39)35(2,3)4/h5-15,20-22,37H,16-19,23H2,1-4H3
InChIKeySLQUVZOQXZMRMO-UHFFFAOYSA-N
XLogP6.65
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.72
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-tert-butylpiperazin-1-yl)phenyl]-14-[(3-methyl-2-pyridinyl)methylamino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?
The IUPAC name of 5-[4-(4-tert-butylpiperazin-1-yl)phenyl]-14-[(3-methyl-2-pyridinyl)methylamino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one (CID 90872504) is 5-[4-(4-tert-butylpiperazin-1-yl)phenyl]-14-[(3-methyl-2-pyridinyl)methylamino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one.
What is the SMILES notation for 5-[4-(4-tert-butylpiperazin-1-yl)phenyl]-14-[(3-methyl-2-pyridinyl)methylamino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?
The canonical SMILES for 5-[4-(4-tert-butylpiperazin-1-yl)phenyl]-14-[(3-methyl-2-pyridinyl)methylamino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one is Cc1cccnc1CNc1ccc2ccc3ncc(-c4ccc(N5CCN(C(C)(C)C)CC5)cc4)cc3c(=O)c2c1.
What is the InChIKey of 5-[4-(4-tert-butylpiperazin-1-yl)phenyl]-14-[(3-methyl-2-pyridinyl)methylamino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?
The InChIKey is SLQUVZOQXZMRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O/c1-24-6-5-15-36-33(24)23-37-28-11-7-26-10-14-32-31(34(41)30(26)21-28)20-27(22-38-32)25-8-12-29(13-9-25)39-16-18-40(19-17-39)35(2,3)4/h5-15,20-22,37H,16-19,23H2,1-4H3.
What are the key properties of 5-[4-(4-tert-butylpiperazin-1-yl)phenyl]-14-[(3-methyl-2-pyridinyl)methylamino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?
5-[4-(4-tert-butylpiperazin-1-yl)phenyl]-14-[(3-methyl-2-pyridinyl)methylamino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one has a molecular weight of 543.72 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-tert-butylpiperazin-1-yl)phenyl]-14-[(3-methyl-2-pyridinyl)methylamino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one is sourced from PubChem (CID 90872504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).