4-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonanoyl]piperazin-2-one

C30H39ClN4O2 — CID 164611297

IUPAC4-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonanoyl]piperazin-2-one
SMILESCC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCC(=O)N4CCNC(=O)C4)c3C(C1)C2
InChIInChI=1S/C30H39ClN4O2/c1-20-14-21-16-22(15-20)29-26(17-21)34-25-18-23(31)9-10-24(25)30(29)33-11-7-5-3-2-4-6-8-28(37)35-13-12-32-27(36)19-35/h9-10,14,18,21-22H,2-8,11-13,15-17,19H2,1H3,(H,32,36)(H,33,34)
InChIKeyZBIXRKNNTMNYEM-UHFFFAOYSA-N
MW523.12 g/mol
LogP5.99
Rot. Bonds10

About 4-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonanoyl]piperazin-2-one

4-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonanoyl]piperazin-2-one (PubChem CID 164611297) has the molecular formula C30H39ClN4O2 and a molecular weight of 523.12 g/mol. Its IUPAC name is 4-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonanoyl]piperazin-2-one.

Molecular Properties

Compound Name4-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonanoyl]piperazin-2-one
PubChem CID164611297
Molecular FormulaC30H39ClN4O2
Molecular Weight523.12 g/mol
Exact Mass522.28
IUPAC Name4-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonanoyl]piperazin-2-one
SMILESCC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCC(=O)N4CCNC(=O)C4)c3C(C1)C2
InChIInChI=1S/C30H39ClN4O2/c1-20-14-21-16-22(15-20)29-26(17-21)34-25-18-23(31)9-10-24(25)30(29)33-11-7-5-3-2-4-6-8-28(37)35-13-12-32-27(36)19-35/h9-10,14,18,21-22H,2-8,11-13,15-17,19H2,1H3,(H,32,36)(H,33,34)
InChIKeyZBIXRKNNTMNYEM-UHFFFAOYSA-N
XLogP5.99
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.12
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonanoyl]piperazin-2-one?
The IUPAC name of 4-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonanoyl]piperazin-2-one (CID 164611297) is 4-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonanoyl]piperazin-2-one.
What is the SMILES notation for 4-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonanoyl]piperazin-2-one?
The canonical SMILES for 4-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonanoyl]piperazin-2-one is CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCC(=O)N4CCNC(=O)C4)c3C(C1)C2.
What is the InChIKey of 4-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonanoyl]piperazin-2-one?
The InChIKey is ZBIXRKNNTMNYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN4O2/c1-20-14-21-16-22(15-20)29-26(17-21)34-25-18-23(31)9-10-24(25)30(29)33-11-7-5-3-2-4-6-8-28(37)35-13-12-32-27(36)19-35/h9-10,14,18,21-22H,2-8,11-13,15-17,19H2,1H3,(H,32,36)(H,33,34).
What are the key properties of 4-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonanoyl]piperazin-2-one?
4-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonanoyl]piperazin-2-one has a molecular weight of 523.12 g/mol, XLogP of 5.99, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonanoyl]piperazin-2-one is sourced from PubChem (CID 164611297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).