(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

C28H31N3O5S — CID 90231291

IUPAC(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
SMILESO=C(c1cc2c([nH]c1=O)C[C@@]13CC4(CN(CC5CC5)[C@H]4[C@@H]1C2)c1ccc(O)cc13)N1CCS(=O)(=O)CC1
InChIInChI=1S/C28H31N3O5S/c32-18-3-4-20-21(11-18)27-12-23-17(10-22(27)24-28(20,14-27)15-31(24)13-16-1-2-16)9-19(25(33)29-23)26(34)30-5-7-37(35,36)8-6-30/h3-4,9,11,16,22,24,32H,1-2,5-8,10,12-15H2,(H,29,33)/t22-,24-,27-,28?/m0/s1
InChIKeyYQVCTBSTZUSBRT-AQBMYPQRSA-N
MW521.64 g/mol
LogP1.35
Rot. Bonds3

About (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

(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 (PubChem CID 90231291) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90231291
Molecular FormulaC28H31N3O5S
Molecular Weight521.64 g/mol
Exact Mass521.20
IUPAC Name(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
SMILESO=C(c1cc2c([nH]c1=O)C[C@@]13CC4(CN(CC5CC5)[C@H]4[C@@H]1C2)c1ccc(O)cc13)N1CCS(=O)(=O)CC1
InChIInChI=1S/C28H31N3O5S/c32-18-3-4-20-21(11-18)27-12-23-17(10-22(27)24-28(20,14-27)15-31(24)13-16-1-2-16)9-19(25(33)29-23)26(34)30-5-7-37(35,36)8-6-30/h3-4,9,11,16,22,24,32H,1-2,5-8,10,12-15H2,(H,29,33)/t22-,24-,27-,28?/m0/s1
InChIKeyYQVCTBSTZUSBRT-AQBMYPQRSA-N
XLogP1.35
TPSA110.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(c1cc2c([nH]c1=O)C[C@@]13CC4(CN(CC5CC5)[C@H]4[C@@H]1C2)c1ccc(O)cc13)N1CCS(=O)(=O)CC1.
What is the InChIKey of (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?
The InChIKey is YQVCTBSTZUSBRT-AQBMYPQRSA-N. The full InChI is InChI=1S/C28H31N3O5S/c32-18-3-4-20-21(11-18)27-12-23-17(10-22(27)24-28(20,14-27)15-31(24)13-16-1-2-16)9-19(25(33)29-23)26(34)30-5-7-37(35,36)8-6-30/h3-4,9,11,16,22,24,32H,1-2,5-8,10,12-15H2,(H,29,33)/t22-,24-,27-,28?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 521.64 g/mol, XLogP of 1.35, 3 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)-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 is sourced from PubChem (CID 90231291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).