(1S,10R,11S)-12-(cyclopropylmethyl)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one

C29H35N3O5S — CID 90231090

IUPAC(1S,10R,11S)-12-(cyclopropylmethyl)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one
SMILESCc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(=O)N4CCS(=O)(=O)CC4)cc3C[C@H]1[C@H]1C(CN1CC1CC1)C2
InChIInChI=1S/C29H35N3O5S/c1-17-2-5-21(33)12-23(17)29-13-20-16-32(15-18-3-4-18)26(20)24(29)11-19-10-22(27(34)30-25(19)14-29)28(35)31-6-8-38(36,37)9-7-31/h2,5,10,12,18,20,24,26,33H,3-4,6-9,11,13-16H2,1H3,(H,30,34)/t20?,24-,26+,29+/m0/s1
InChIKeyYXQQVSIYTIXXBE-FJKIQIQPSA-N
MW537.68 g/mol
LogP2.03
Rot. Bonds4

About (1S,10R,11S)-12-(cyclopropylmethyl)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one

(1S,10R,11S)-12-(cyclopropylmethyl)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one (PubChem CID 90231090) has the molecular formula C29H35N3O5S and a molecular weight of 537.68 g/mol. Its IUPAC name is (1S,10R,11S)-12-(cyclopropylmethyl)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one.

Molecular Properties

Compound Name(1S,10R,11S)-12-(cyclopropylmethyl)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one
PubChem CID90231090
Molecular FormulaC29H35N3O5S
Molecular Weight537.68 g/mol
Exact Mass537.23
IUPAC Name(1S,10R,11S)-12-(cyclopropylmethyl)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one
SMILESCc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(=O)N4CCS(=O)(=O)CC4)cc3C[C@H]1[C@H]1C(CN1CC1CC1)C2
InChIInChI=1S/C29H35N3O5S/c1-17-2-5-21(33)12-23(17)29-13-20-16-32(15-18-3-4-18)26(20)24(29)11-19-10-22(27(34)30-25(19)14-29)28(35)31-6-8-38(36,37)9-7-31/h2,5,10,12,18,20,24,26,33H,3-4,6-9,11,13-16H2,1H3,(H,30,34)/t20?,24-,26+,29+/m0/s1
InChIKeyYXQQVSIYTIXXBE-FJKIQIQPSA-N
XLogP2.03
TPSA110.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.68
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,10R,11S)-12-(cyclopropylmethyl)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one with MolForge

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Related Compounds

(1S,10R,11S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
CID 90231071
(1S,10R,11S)-N-(2-amino-2-oxoethyl)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
CID 90231081
(1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
CID 90231086
(1S,10R,11S)-12-(cyclopropylmethyl)-6-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one
CID 90231094
(1S,10R,11S)-N-cyclohexyl-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-N-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
CID 90231286
(1S,10R,11S)-12-(cyclopropylmethyl)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-18-hydroxy-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaen-5-one
CID 90231291
(1S,10R,11S)-N-(cyclohexa-1,3-dien-1-ylmethyl)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
CID 90231296
(1S,10R,11S)-N-benzyl-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
CID 90231321
(1S,10R,11S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
CID 90231365
(1S,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-6-(pyrrolidine-1-carbonyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one
CID 90231381
(1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid
CID 90231398
N-(1-amino-1-oxopropan-2-yl)-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
CID 123153926

Frequently Asked Questions

What is the IUPAC name of (1S,10R,11S)-12-(cyclopropylmethyl)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one?
The IUPAC name of (1S,10R,11S)-12-(cyclopropylmethyl)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one (CID 90231090) is (1S,10R,11S)-12-(cyclopropylmethyl)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one.
What is the SMILES notation for (1S,10R,11S)-12-(cyclopropylmethyl)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one?
The canonical SMILES for (1S,10R,11S)-12-(cyclopropylmethyl)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one is Cc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(=O)N4CCS(=O)(=O)CC4)cc3C[C@H]1[C@H]1C(CN1CC1CC1)C2.
What is the InChIKey of (1S,10R,11S)-12-(cyclopropylmethyl)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one?
The InChIKey is YXQQVSIYTIXXBE-FJKIQIQPSA-N. The full InChI is InChI=1S/C29H35N3O5S/c1-17-2-5-21(33)12-23(17)29-13-20-16-32(15-18-3-4-18)26(20)24(29)11-19-10-22(27(34)30-25(19)14-29)28(35)31-6-8-38(36,37)9-7-31/h2,5,10,12,18,20,24,26,33H,3-4,6-9,11,13-16H2,1H3,(H,30,34)/t20?,24-,26+,29+/m0/s1.
What are the key properties of (1S,10R,11S)-12-(cyclopropylmethyl)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one?
(1S,10R,11S)-12-(cyclopropylmethyl)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one has a molecular weight of 537.68 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,11S)-12-(cyclopropylmethyl)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one is sourced from PubChem (CID 90231090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).