(11S)-6-(2,3-dihydro-1H-inden-2-yl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one

C27H32N6O — CID 143397649

IUPAC(11S)-6-(2,3-dihydro-1H-inden-2-yl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one
SMILESCC(C)[C@@H]1Nc2nc(nc3ccccc23)CN2CCN(C3Cc4ccccc4C3)CC2NC1=O
InChIInChI=1S/C27H32N6O/c1-17(2)25-27(34)30-24-16-32(20-13-18-7-3-4-8-19(18)14-20)11-12-33(24)15-23-28-22-10-6-5-9-21(22)26(29-23)31-25/h3-10,17,20,24-25H,11-16H2,1-2H3,(H,30,34)(H,28,29,31)/t24?,25-/m0/s1
InChIKeyMVYHKMZIIWEOJH-BBMPLOMVSA-N
MW456.59 g/mol
LogP2.81
Rot. Bonds2

About (11S)-6-(2,3-dihydro-1H-inden-2-yl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one

(11S)-6-(2,3-dihydro-1H-inden-2-yl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one (PubChem CID 143397649) has the molecular formula C27H32N6O and a molecular weight of 456.59 g/mol. Its IUPAC name is (11S)-6-(2,3-dihydro-1H-inden-2-yl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one.

Molecular Properties

Compound Name(11S)-6-(2,3-dihydro-1H-inden-2-yl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one
PubChem CID143397649
Molecular FormulaC27H32N6O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC Name(11S)-6-(2,3-dihydro-1H-inden-2-yl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one
SMILESCC(C)[C@@H]1Nc2nc(nc3ccccc23)CN2CCN(C3Cc4ccccc4C3)CC2NC1=O
InChIInChI=1S/C27H32N6O/c1-17(2)25-27(34)30-24-16-32(20-13-18-7-3-4-8-19(18)14-20)11-12-33(24)15-23-28-22-10-6-5-9-21(22)26(29-23)31-25/h3-10,17,20,24-25H,11-16H2,1-2H3,(H,30,34)(H,28,29,31)/t24?,25-/m0/s1
InChIKeyMVYHKMZIIWEOJH-BBMPLOMVSA-N
XLogP2.81
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (11S)-6-(2,3-dihydro-1H-inden-2-yl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one with MolForge

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Related Compounds

6-(3-methylcyclopentyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one
CID 78040276
(11S)-6-(1-acetylpiperidin-4-yl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one
CID 143397591
4-[(11S)-10-oxo-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-6-yl]-1-phenylcyclohexane-1-carbonitrile
CID 71221691
(11S)-6-(2-phenylethyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one
CID 143397748
(11S)-6-[(4-bromophenyl)methyl]-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one
CID 143397120
(11S)-6-(9H-fluoren-2-ylmethyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one
CID 143397233
(11S)-11-propan-2-yl-6-[[2-(trifluoromethyl)phenyl]methyl]-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one
CID 143397526
(12S)-6-(4-tert-butylcyclohexyl)-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaen-11-one
CID 143397577
(12S)-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaen-11-one
CID 143397876
(16S)-16-propan-2-yl-1,4,7,15,18,28-hexazahexacyclo[16.7.2.16,14.04,27.08,13.019,24]octacosa-6,8,10,12,14(28),19,21,23-octaen-17-one
CID 143397069
4-[(12S)-11-oxo-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaen-6-yl]-1-phenylcyclohexane-1-carbonitrile
CID 143397767
(12S)-6-(2-phenylsulfanylacetyl)-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaen-11-one
CID 143397691

Frequently Asked Questions

What is the IUPAC name of (11S)-6-(2,3-dihydro-1H-inden-2-yl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one?
The IUPAC name of (11S)-6-(2,3-dihydro-1H-inden-2-yl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one (CID 143397649) is (11S)-6-(2,3-dihydro-1H-inden-2-yl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one.
What is the SMILES notation for (11S)-6-(2,3-dihydro-1H-inden-2-yl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one?
The canonical SMILES for (11S)-6-(2,3-dihydro-1H-inden-2-yl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one is CC(C)[C@@H]1Nc2nc(nc3ccccc23)CN2CCN(C3Cc4ccccc4C3)CC2NC1=O.
What is the InChIKey of (11S)-6-(2,3-dihydro-1H-inden-2-yl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one?
The InChIKey is MVYHKMZIIWEOJH-BBMPLOMVSA-N. The full InChI is InChI=1S/C27H32N6O/c1-17(2)25-27(34)30-24-16-32(20-13-18-7-3-4-8-19(18)14-20)11-12-33(24)15-23-28-22-10-6-5-9-21(22)26(29-23)31-25/h3-10,17,20,24-25H,11-16H2,1-2H3,(H,30,34)(H,28,29,31)/t24?,25-/m0/s1.
What are the key properties of (11S)-6-(2,3-dihydro-1H-inden-2-yl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one?
(11S)-6-(2,3-dihydro-1H-inden-2-yl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one has a molecular weight of 456.59 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-6-(2,3-dihydro-1H-inden-2-yl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one is sourced from PubChem (CID 143397649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).