N-(4-aminophenyl)-4-[13-chloro-10-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide

C32H34ClN7O — CID 89363150

IUPACN-(4-aminophenyl)-4-[13-chloro-10-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide
SMILESCc1nccn1CCCC1=Cc2cccnc2C(N2CCN(C(=O)Nc3ccc(N)cc3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C32H34ClN7O/c1-22-35-13-15-38(22)14-3-5-23-20-24-4-2-12-36-30(24)31(28-11-6-25(33)21-29(23)28)39-16-18-40(19-17-39)32(41)37-27-9-7-26(34)8-10-27/h2,4,6-13,15,20-21,31H,3,5,14,16-19,34H2,1H3,(H,37,41)
InChIKeyPZSLIKSPONBCCQ-UHFFFAOYSA-N
MW568.13 g/mol
LogP6.10
Rot. Bonds6

About N-(4-aminophenyl)-4-[13-chloro-10-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide

N-(4-aminophenyl)-4-[13-chloro-10-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide (PubChem CID 89363150) has the molecular formula C32H34ClN7O and a molecular weight of 568.13 g/mol. Its IUPAC name is N-(4-aminophenyl)-4-[13-chloro-10-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-aminophenyl)-4-[13-chloro-10-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide
PubChem CID89363150
Molecular FormulaC32H34ClN7O
Molecular Weight568.13 g/mol
Exact Mass567.25
IUPAC NameN-(4-aminophenyl)-4-[13-chloro-10-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide
SMILESCc1nccn1CCCC1=Cc2cccnc2C(N2CCN(C(=O)Nc3ccc(N)cc3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C32H34ClN7O/c1-22-35-13-15-38(22)14-3-5-23-20-24-4-2-12-36-30(24)31(28-11-6-25(33)21-29(23)28)39-16-18-40(19-17-39)32(41)37-27-9-7-26(34)8-10-27/h2,4,6-13,15,20-21,31H,3,5,14,16-19,34H2,1H3,(H,37,41)
InChIKeyPZSLIKSPONBCCQ-UHFFFAOYSA-N
XLogP6.10
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.13
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)-4-[13-chloro-10-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide?
The IUPAC name of N-(4-aminophenyl)-4-[13-chloro-10-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide (CID 89363150) is N-(4-aminophenyl)-4-[13-chloro-10-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-aminophenyl)-4-[13-chloro-10-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-aminophenyl)-4-[13-chloro-10-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide is Cc1nccn1CCCC1=Cc2cccnc2C(N2CCN(C(=O)Nc3ccc(N)cc3)CC2)c2ccc(Cl)cc21.
What is the InChIKey of N-(4-aminophenyl)-4-[13-chloro-10-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide?
The InChIKey is PZSLIKSPONBCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN7O/c1-22-35-13-15-38(22)14-3-5-23-20-24-4-2-12-36-30(24)31(28-11-6-25(33)21-29(23)28)39-16-18-40(19-17-39)32(41)37-27-9-7-26(34)8-10-27/h2,4,6-13,15,20-21,31H,3,5,14,16-19,34H2,1H3,(H,37,41).
What are the key properties of N-(4-aminophenyl)-4-[13-chloro-10-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide?
N-(4-aminophenyl)-4-[13-chloro-10-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide has a molecular weight of 568.13 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)-4-[13-chloro-10-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 89363150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).