3-[1-(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)ethenylamino]-4-phenyl-1-(pyridin-2-ylmethylamino)butan-2-ol

C31H37N5O3S — CID 142954839

IUPAC3-[1-(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)ethenylamino]-4-phenyl-1-(pyridin-2-ylmethylamino)butan-2-ol
SMILESC=C(NC(Cc1ccccc1)C(O)CNCc1ccccn1)c1cc2c3c(c1)c(CC)cn3CCS(=O)(=O)N2C
InChIInChI=1S/C31H37N5O3S/c1-4-24-21-36-14-15-40(38,39)35(3)29-18-25(17-27(24)31(29)36)22(2)34-28(16-23-10-6-5-7-11-23)30(37)20-32-19-26-12-8-9-13-33-26/h5-13,17-18,21,28,30,32,34,37H,2,4,14-16,19-20H2,1,3H3
InChIKeyRBAONKPTHPAFRW-UHFFFAOYSA-N
MW559.74 g/mol
LogP3.70
Rot. Bonds11

About 3-[1-(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)ethenylamino]-4-phenyl-1-(pyridin-2-ylmethylamino)butan-2-ol

3-[1-(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)ethenylamino]-4-phenyl-1-(pyridin-2-ylmethylamino)butan-2-ol (PubChem CID 142954839) has the molecular formula C31H37N5O3S and a molecular weight of 559.74 g/mol. Its IUPAC name is 3-[1-(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)ethenylamino]-4-phenyl-1-(pyridin-2-ylmethylamino)butan-2-ol.

Molecular Properties

Compound Name3-[1-(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)ethenylamino]-4-phenyl-1-(pyridin-2-ylmethylamino)butan-2-ol
PubChem CID142954839
Molecular FormulaC31H37N5O3S
Molecular Weight559.74 g/mol
Exact Mass559.26
IUPAC Name3-[1-(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)ethenylamino]-4-phenyl-1-(pyridin-2-ylmethylamino)butan-2-ol
SMILESC=C(NC(Cc1ccccc1)C(O)CNCc1ccccn1)c1cc2c3c(c1)c(CC)cn3CCS(=O)(=O)N2C
InChIInChI=1S/C31H37N5O3S/c1-4-24-21-36-14-15-40(38,39)35(3)29-18-25(17-27(24)31(29)36)22(2)34-28(16-23-10-6-5-7-11-23)30(37)20-32-19-26-12-8-9-13-33-26/h5-13,17-18,21,28,30,32,34,37H,2,4,14-16,19-20H2,1,3H3
InChIKeyRBAONKPTHPAFRW-UHFFFAOYSA-N
XLogP3.70
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.74
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[1-(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)ethenylamino]-4-phenyl-1-(pyridin-2-ylmethylamino)butan-2-ol with MolForge

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Related Compounds

3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(6-methyl-2-pyridinyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 58727390
3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(prop-2-ynylamino)butan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 11168125
3-ethyl-N-[(2S)-3-hydroxy-4-[(6-methylquinoxalin-2-yl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 58727386
N-[(2S,3R)-4-(2,2-difluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10lambda6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 11203432
3-ethyl-N-[(2S,3R)-4-(2-fluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10lambda6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 11284421
N-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide;formic acid
CID 11203893
[(2R,3S)-3-[(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-methylazanium formate
CID 44576773
N-[(2S,3R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide;formic acid
CID 11467803
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-3-propan-2-yl-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 11763683
N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-1-methylindole-5-carboxamide
CID 69360270
buta-1,2-diene;(7Z)-8-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(6-pyridin-2-yl-2-pyridinyl)methylamino]butan-2-yl]-2-methyl-3,3-dioxo-3λ6-thia-2-azabicyclo[7.3.1]trideca-1(13),7,9,11-tetraene-11-carboxamide
CID 142954866
tert-butyl N-[3-hydroxy-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate
CID 59167048

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)ethenylamino]-4-phenyl-1-(pyridin-2-ylmethylamino)butan-2-ol?
The IUPAC name of 3-[1-(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)ethenylamino]-4-phenyl-1-(pyridin-2-ylmethylamino)butan-2-ol (CID 142954839) is 3-[1-(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)ethenylamino]-4-phenyl-1-(pyridin-2-ylmethylamino)butan-2-ol.
What is the SMILES notation for 3-[1-(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)ethenylamino]-4-phenyl-1-(pyridin-2-ylmethylamino)butan-2-ol?
The canonical SMILES for 3-[1-(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)ethenylamino]-4-phenyl-1-(pyridin-2-ylmethylamino)butan-2-ol is C=C(NC(Cc1ccccc1)C(O)CNCc1ccccn1)c1cc2c3c(c1)c(CC)cn3CCS(=O)(=O)N2C.
What is the InChIKey of 3-[1-(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)ethenylamino]-4-phenyl-1-(pyridin-2-ylmethylamino)butan-2-ol?
The InChIKey is RBAONKPTHPAFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O3S/c1-4-24-21-36-14-15-40(38,39)35(3)29-18-25(17-27(24)31(29)36)22(2)34-28(16-23-10-6-5-7-11-23)30(37)20-32-19-26-12-8-9-13-33-26/h5-13,17-18,21,28,30,32,34,37H,2,4,14-16,19-20H2,1,3H3.
What are the key properties of 3-[1-(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)ethenylamino]-4-phenyl-1-(pyridin-2-ylmethylamino)butan-2-ol?
3-[1-(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)ethenylamino]-4-phenyl-1-(pyridin-2-ylmethylamino)butan-2-ol has a molecular weight of 559.74 g/mol, XLogP of 3.70, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)ethenylamino]-4-phenyl-1-(pyridin-2-ylmethylamino)butan-2-ol is sourced from PubChem (CID 142954839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).