(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

C27H30N6O2 — CID 90242932

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
InChIInChI=1S/C27H30N6O2/c1-19-14-20-15-23-24(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/h3,5-6,14-18,22H,2,4,7-13H2,1H3/t22-/m0/s1
InChIKeyFWWODVJQXWLZTA-QFIPXVFZSA-N
MW470.58 g/mol
LogP3.46
Rot. Bonds5

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 90242932) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 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 CID90242932
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
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
InChIInChI=1S/C27H30N6O2/c1-19-14-20-15-23-24(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/h3,5-6,14-18,22H,2,4,7-13H2,1H3/t22-/m0/s1
InChIKeyFWWODVJQXWLZTA-QFIPXVFZSA-N
XLogP3.46
TPSA74.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 90242932) 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.
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 FWWODVJQXWLZTA-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-19-14-20-15-23-24(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/h3,5-6,14-18,22H,2,4,7-13H2,1H3/t22-/m0/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 470.58 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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 90242932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).