13-[3-(azepan-1-yl)propyl]-4-chloro-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

C29H33ClN4O3 — CID 68944966

IUPAC13-[3-(azepan-1-yl)propyl]-4-chloro-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCC12Cc3c([nH]c4ccc(Cl)cc34)C(c3cccc(O)c3)N1C(=O)N(CCCN1CCCCCC1)C2=O
InChIInChI=1S/C29H33ClN4O3/c1-29-18-23-22-17-20(30)10-11-24(22)31-25(23)26(19-8-6-9-21(35)16-19)34(29)28(37)33(27(29)36)15-7-14-32-12-4-2-3-5-13-32/h6,8-11,16-17,26,31,35H,2-5,7,12-15,18H2,1H3
InChIKeyAIMAKTGKWDQIQD-UHFFFAOYSA-N
MW521.06 g/mol
LogP5.46
Rot. Bonds5

About 13-[3-(azepan-1-yl)propyl]-4-chloro-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

13-[3-(azepan-1-yl)propyl]-4-chloro-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (PubChem CID 68944966) has the molecular formula C29H33ClN4O3 and a molecular weight of 521.06 g/mol. Its IUPAC name is 13-[3-(azepan-1-yl)propyl]-4-chloro-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.

Molecular Properties

Compound Name13-[3-(azepan-1-yl)propyl]-4-chloro-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
PubChem CID68944966
Molecular FormulaC29H33ClN4O3
Molecular Weight521.06 g/mol
Exact Mass520.22
IUPAC Name13-[3-(azepan-1-yl)propyl]-4-chloro-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCC12Cc3c([nH]c4ccc(Cl)cc34)C(c3cccc(O)c3)N1C(=O)N(CCCN1CCCCCC1)C2=O
InChIInChI=1S/C29H33ClN4O3/c1-29-18-23-22-17-20(30)10-11-24(22)31-25(23)26(19-8-6-9-21(35)16-19)34(29)28(37)33(27(29)36)15-7-14-32-12-4-2-3-5-13-32/h6,8-11,16-17,26,31,35H,2-5,7,12-15,18H2,1H3
InChIKeyAIMAKTGKWDQIQD-UHFFFAOYSA-N
XLogP5.46
TPSA79.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.06
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13-[3-(azepan-1-yl)propyl]-4-chloro-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The IUPAC name of 13-[3-(azepan-1-yl)propyl]-4-chloro-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (CID 68944966) is 13-[3-(azepan-1-yl)propyl]-4-chloro-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.
What is the SMILES notation for 13-[3-(azepan-1-yl)propyl]-4-chloro-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The canonical SMILES for 13-[3-(azepan-1-yl)propyl]-4-chloro-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is CC12Cc3c([nH]c4ccc(Cl)cc34)C(c3cccc(O)c3)N1C(=O)N(CCCN1CCCCCC1)C2=O.
What is the InChIKey of 13-[3-(azepan-1-yl)propyl]-4-chloro-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The InChIKey is AIMAKTGKWDQIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O3/c1-29-18-23-22-17-20(30)10-11-24(22)31-25(23)26(19-8-6-9-21(35)16-19)34(29)28(37)33(27(29)36)15-7-14-32-12-4-2-3-5-13-32/h6,8-11,16-17,26,31,35H,2-5,7,12-15,18H2,1H3.
What are the key properties of 13-[3-(azepan-1-yl)propyl]-4-chloro-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
13-[3-(azepan-1-yl)propyl]-4-chloro-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione has a molecular weight of 521.06 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[3-(azepan-1-yl)propyl]-4-chloro-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is sourced from PubChem (CID 68944966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).