(7S)-15-methyl-14-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one

C243H270N54O18 — CID 158416113

IUPAC(7S)-15-methyl-14-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
SMILESCc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)N=C[C@@H]1CCCN1C3=O
InChIInChI=1S/9C27H30N6O2/c9*1-19-14-20-15-23-24(30-18-22-4-2-7-33(22)26(23)34)16-21(20)17-25(19)35-13-12-31-8-10-32(11-9-31)27-28-5-3-6-29-27/h9*3,5-6,14-18,22H,2,4,7-13H2,1H3/t9*22-/m000000000/s1
InChIKeyGZXKYIBOXHSZEA-HYFWIPOKSA-N
MW4235.19 g/mol
LogP31.14
Rot. Bonds45

About (7S)-15-methyl-14-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one

(7S)-15-methyl-14-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one (PubChem CID 158416113) has the molecular formula C243H270N54O18 and a molecular weight of 4235.19 g/mol. Its IUPAC name is (7S)-15-methyl-14-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one.

Molecular Properties

Compound Name(7S)-15-methyl-14-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
PubChem CID158416113
Molecular FormulaC243H270N54O18
Molecular Weight4235.19 g/mol
Exact Mass4232.19
IUPAC Name(7S)-15-methyl-14-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
SMILESCc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)N=C[C@@H]1CCCN1C3=O
InChIInChI=1S/9C27H30N6O2/c9*1-19-14-20-15-23-24(30-18-22-4-2-7-33(22)26(23)34)16-21(20)17-25(19)35-13-12-31-8-10-32(11-9-31)27-28-5-3-6-29-27/h9*3,5-6,14-18,22H,2,4,7-13H2,1H3/t9*22-/m000000000/s1
InChIKeyGZXKYIBOXHSZEA-HYFWIPOKSA-N
XLogP31.14
TPSA667.44 Ų
H-Bond Donors
H-Bond Acceptors63
Rotatable Bonds45
Heavy Atoms315
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004235.19
LogP ≤ 531.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1063

Analyze (7S)-15-methyl-14-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-15-methyl-14-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one?
The IUPAC name of (7S)-15-methyl-14-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one (CID 158416113) is (7S)-15-methyl-14-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one.
What is the SMILES notation for (7S)-15-methyl-14-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one?
The canonical SMILES for (7S)-15-methyl-14-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one is Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)N=C[C@@H]1CCCN1C3=O.Cc1cc2cc3c(cc2cc1OCCN1CCN(c2ncccn2)CC1)N=C[C@@H]1CCCN1C3=O.
What is the InChIKey of (7S)-15-methyl-14-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one?
The InChIKey is GZXKYIBOXHSZEA-HYFWIPOKSA-N. The full InChI is InChI=1S/9C27H30N6O2/c9*1-19-14-20-15-23-24(30-18-22-4-2-7-33(22)26(23)34)16-21(20)17-25(19)35-13-12-31-8-10-32(11-9-31)27-28-5-3-6-29-27/h9*3,5-6,14-18,22H,2,4,7-13H2,1H3/t9*22-/m000000000/s1.
What are the key properties of (7S)-15-methyl-14-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one?
(7S)-15-methyl-14-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one has a molecular weight of 4235.19 g/mol, XLogP of 31.14, 45 rotatable bonds, 0 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-15-methyl-14-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one is sourced from PubChem (CID 158416113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).