(7S)-14-methyl-15-[2-(4-pyridin-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

C28H31N5O2 — CID 90242943

IUPAC(7S)-14-methyl-15-[2-(4-pyridin-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(c2ccccn2)CC1)C(=O)N1CCC[C@H]1C=N3
InChIInChI=1S/C28H31N5O2/c1-20-15-21-17-25-24(28(34)33-8-4-5-23(33)19-30-25)16-22(21)18-26(20)35-14-13-31-9-11-32(12-10-31)27-6-2-3-7-29-27/h2-3,6-7,15-19,23H,4-5,8-14H2,1H3/t23-/m0/s1
InChIKeyHNPBIBOFXYJGTR-QHCPKHFHSA-N
MW469.59 g/mol
LogP4.06
Rot. Bonds5

About (7S)-14-methyl-15-[2-(4-pyridin-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)-14-methyl-15-[2-(4-pyridin-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 90242943) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is (7S)-14-methyl-15-[2-(4-pyridin-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)-14-methyl-15-[2-(4-pyridin-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 CID90242943
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name(7S)-14-methyl-15-[2-(4-pyridin-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(c2ccccn2)CC1)C(=O)N1CCC[C@H]1C=N3
InChIInChI=1S/C28H31N5O2/c1-20-15-21-17-25-24(28(34)33-8-4-5-23(33)19-30-25)16-22(21)18-26(20)35-14-13-31-9-11-32(12-10-31)27-6-2-3-7-29-27/h2-3,6-7,15-19,23H,4-5,8-14H2,1H3/t23-/m0/s1
InChIKeyHNPBIBOFXYJGTR-QHCPKHFHSA-N
XLogP4.06
TPSA61.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7S)-14-methyl-15-[2-(4-pyridin-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)-14-methyl-15-[2-(4-pyridin-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)-14-methyl-15-[2-(4-pyridin-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 90242943) is (7S)-14-methyl-15-[2-(4-pyridin-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)-14-methyl-15-[2-(4-pyridin-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)-14-methyl-15-[2-(4-pyridin-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(c2ccccn2)CC1)C(=O)N1CCC[C@H]1C=N3.
What is the InChIKey of (7S)-14-methyl-15-[2-(4-pyridin-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 HNPBIBOFXYJGTR-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-20-15-21-17-25-24(28(34)33-8-4-5-23(33)19-30-25)16-22(21)18-26(20)35-14-13-31-9-11-32(12-10-31)27-6-2-3-7-29-27/h2-3,6-7,15-19,23H,4-5,8-14H2,1H3/t23-/m0/s1.
What are the key properties of (7S)-14-methyl-15-[2-(4-pyridin-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)-14-methyl-15-[2-(4-pyridin-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 469.59 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-14-methyl-15-[2-(4-pyridin-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 90242943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).