2-cyclopropyl-1-[(1S,11S)-9,9-dioxo-10-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]ethanone

C23H27N3O4S — CID 97441405

IUPAC2-cyclopropyl-1-[(1S,11S)-9,9-dioxo-10-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]ethanone
SMILESO=C(CC1CC1)N1CC[C@@H]2Oc3ccccc3S(=O)(=O)N(Cc3cccnc3)[C@H]2CC1
InChIInChI=1S/C23H27N3O4S/c27-23(14-17-7-8-17)25-12-9-19-20(10-13-25)30-21-5-1-2-6-22(21)31(28,29)26(19)16-18-4-3-11-24-15-18/h1-6,11,15,17,19-20H,7-10,12-14,16H2/t19-,20-/m0/s1
InChIKeyVPJLNPZBGNWBEW-PMACEKPBSA-N
MW441.55 g/mol
LogP2.82
Rot. Bonds4

About 2-cyclopropyl-1-[(1S,11S)-9,9-dioxo-10-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]ethanone

2-cyclopropyl-1-[(1S,11S)-9,9-dioxo-10-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]ethanone (PubChem CID 97441405) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 2-cyclopropyl-1-[(1S,11S)-9,9-dioxo-10-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]ethanone.

Molecular Properties

Compound Name2-cyclopropyl-1-[(1S,11S)-9,9-dioxo-10-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]ethanone
PubChem CID97441405
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name2-cyclopropyl-1-[(1S,11S)-9,9-dioxo-10-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]ethanone
SMILESO=C(CC1CC1)N1CC[C@@H]2Oc3ccccc3S(=O)(=O)N(Cc3cccnc3)[C@H]2CC1
InChIInChI=1S/C23H27N3O4S/c27-23(14-17-7-8-17)25-12-9-19-20(10-13-25)30-21-5-1-2-6-22(21)31(28,29)26(19)16-18-4-3-11-24-15-18/h1-6,11,15,17,19-20H,7-10,12-14,16H2/t19-,20-/m0/s1
InChIKeyVPJLNPZBGNWBEW-PMACEKPBSA-N
XLogP2.82
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-cyclopropyl-1-[(1S,11S)-9,9-dioxo-10-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]ethanone with MolForge

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Related Compounds

(1S,11S)-14-(cyclopropylmethyl)-10-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid)
CID 155869161
(1R,11R)-10-(cyclopropylmethyl)-14-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124779268
[(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-pyrazin-2-ylmethanone
CID 124810427
[(1R,11R)-10-(cyclopropylmethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-[(2S)-oxolan-2-yl]methanone
CID 124786950
[(1S,11S)-10-(cyclopropylmethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-[(2R)-oxolan-2-yl]methanone
CID 97441418
1-[(1S,11S)-10-(2-methoxyethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-pyridin-2-ylethanone
CID 97441338
1-[(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-4-methylpentan-1-one
CID 124807961
1-[(4aS,9aR)-1,1-dioxo-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepin-7-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid
CID 171693011
(1R,11R)-14-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124779389
(1S,11S)-10-(cyclopropylmethyl)-14-[(4-methoxyphenyl)methyl]-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 97441427
(1S,11S)-N-(2-chlorophenyl)-10-ethyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide
CID 97441251
1-[(4aS,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(oxan-4-yl)ethanone
CID 155877500

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[(1S,11S)-9,9-dioxo-10-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]ethanone?
The IUPAC name of 2-cyclopropyl-1-[(1S,11S)-9,9-dioxo-10-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]ethanone (CID 97441405) is 2-cyclopropyl-1-[(1S,11S)-9,9-dioxo-10-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]ethanone.
What is the SMILES notation for 2-cyclopropyl-1-[(1S,11S)-9,9-dioxo-10-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]ethanone?
The canonical SMILES for 2-cyclopropyl-1-[(1S,11S)-9,9-dioxo-10-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]ethanone is O=C(CC1CC1)N1CC[C@@H]2Oc3ccccc3S(=O)(=O)N(Cc3cccnc3)[C@H]2CC1.
What is the InChIKey of 2-cyclopropyl-1-[(1S,11S)-9,9-dioxo-10-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]ethanone?
The InChIKey is VPJLNPZBGNWBEW-PMACEKPBSA-N. The full InChI is InChI=1S/C23H27N3O4S/c27-23(14-17-7-8-17)25-12-9-19-20(10-13-25)30-21-5-1-2-6-22(21)31(28,29)26(19)16-18-4-3-11-24-15-18/h1-6,11,15,17,19-20H,7-10,12-14,16H2/t19-,20-/m0/s1.
What are the key properties of 2-cyclopropyl-1-[(1S,11S)-9,9-dioxo-10-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]ethanone?
2-cyclopropyl-1-[(1S,11S)-9,9-dioxo-10-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]ethanone has a molecular weight of 441.55 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[(1S,11S)-9,9-dioxo-10-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]ethanone is sourced from PubChem (CID 97441405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).