(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

C27H32N6O2S — CID 143397691

IUPAC(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
SMILESCC(C)[C@@H]1Nc2nc(nc3ccccc23)CN2CCN(C(=O)CSc3ccccc3)CC2CNC1=O
InChIInChI=1S/C27H32N6O2S/c1-18(2)25-27(35)28-14-19-15-33(24(34)17-36-20-8-4-3-5-9-20)13-12-32(19)16-23-29-22-11-7-6-10-21(22)26(30-23)31-25/h3-11,18-19,25H,12-17H2,1-2H3,(H,28,35)(H,29,30,31)/t19?,25-/m0/s1
InChIKeyALLMWLUJYCGVON-BIAFCPFJSA-N
MW504.66 g/mol
LogP3.00
Rot. Bonds4

About (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

(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 (PubChem CID 143397691) has the molecular formula C27H32N6O2S and a molecular weight of 504.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143397691
Molecular FormulaC27H32N6O2S
Molecular Weight504.66 g/mol
Exact Mass504.23
IUPAC Name(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
SMILESCC(C)[C@@H]1Nc2nc(nc3ccccc23)CN2CCN(C(=O)CSc3ccccc3)CC2CNC1=O
InChIInChI=1S/C27H32N6O2S/c1-18(2)25-27(35)28-14-19-15-33(24(34)17-36-20-8-4-3-5-9-20)13-12-32(19)16-23-29-22-11-7-6-10-21(22)26(30-23)31-25/h3-11,18-19,25H,12-17H2,1-2H3,(H,28,35)(H,29,30,31)/t19?,25-/m0/s1
InChIKeyALLMWLUJYCGVON-BIAFCPFJSA-N
XLogP3.00
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
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
(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-(2,3-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-(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
(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-[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H]1Nc2nc(nc3ccccc23)CN2CCN(C(=O)CSc3ccccc3)CC2CNC1=O.
What is the InChIKey of (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?
The InChIKey is ALLMWLUJYCGVON-BIAFCPFJSA-N. The full InChI is InChI=1S/C27H32N6O2S/c1-18(2)25-27(35)28-14-19-15-33(24(34)17-36-20-8-4-3-5-9-20)13-12-32(19)16-23-29-22-11-7-6-10-21(22)26(30-23)31-25/h3-11,18-19,25H,12-17H2,1-2H3,(H,28,35)(H,29,30,31)/t19?,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 504.66 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143397691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).