(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

C19H26N6O — CID 143397876

IUPAC(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
SMILESCC(C)[C@@H]1Nc2nc(nc3ccccc23)CN2CCNCC2CNC1=O
InChIInChI=1S/C19H26N6O/c1-12(2)17-19(26)21-10-13-9-20-7-8-25(13)11-16-22-15-6-4-3-5-14(15)18(23-16)24-17/h3-6,12-13,17,20H,7-11H2,1-2H3,(H,21,26)(H,22,23,24)/t13?,17-/m0/s1
InChIKeySEZDANPSYIFJFB-RUINGEJQSA-N
MW354.46 g/mol
LogP0.97
Rot. Bonds1

About (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

(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 (PubChem CID 143397876) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143397876
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name(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
SMILESCC(C)[C@@H]1Nc2nc(nc3ccccc23)CN2CCNCC2CNC1=O
InChIInChI=1S/C19H26N6O/c1-12(2)17-19(26)21-10-13-9-20-7-8-25(13)11-16-22-15-6-4-3-5-14(15)18(23-16)24-17/h3-6,12-13,17,20H,7-11H2,1-2H3,(H,21,26)(H,22,23,24)/t13?,17-/m0/s1
InChIKeySEZDANPSYIFJFB-RUINGEJQSA-N
XLogP0.97
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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)-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
(12S)-6-(2-methylsulfanylbenzoyl)-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 143397611
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
N-[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-pentaene-6-carbonyl]phenyl]acetamide
CID 143397853
(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
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
(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
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-[(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H]1Nc2nc(nc3ccccc23)CN2CCNCC2CNC1=O.
What is the InChIKey of (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?
The InChIKey is SEZDANPSYIFJFB-RUINGEJQSA-N. The full InChI is InChI=1S/C19H26N6O/c1-12(2)17-19(26)21-10-13-9-20-7-8-25(13)11-16-22-15-6-4-3-5-14(15)18(23-16)24-17/h3-6,12-13,17,20H,7-11H2,1-2H3,(H,21,26)(H,22,23,24)/t13?,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 354.46 g/mol, XLogP of 0.97, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143397876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).