(5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),6,13,15(20),18-pentaen-6-yl)-(3-propylaziridin-2-yl)methanone

C25H30N2O4S — CID 163929914

IUPAC(5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),6,13,15(20),18-pentaen-6-yl)-(3-propylaziridin-2-yl)methanone
SMILESCCCC1NC1C(=O)C1=CCC2C3CCc4cc5c(cc4C3CCC12C)C=NS(=O)(=O)O5
InChIInChI=1S/C25H30N2O4S/c1-3-4-21-23(27-21)24(28)20-8-7-19-17-6-5-14-12-22-15(13-26-32(29,30)31-22)11-18(14)16(17)9-10-25(19,20)2/h8,11-13,16-17,19,21,23,27H,3-7,9-10H2,1-2H3
InChIKeyROEDGXQHWCBYPU-UHFFFAOYSA-N
MW454.59 g/mol
LogP3.84
Rot. Bonds4

About (5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),6,13,15(20),18-pentaen-6-yl)-(3-propylaziridin-2-yl)methanone

(5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),6,13,15(20),18-pentaen-6-yl)-(3-propylaziridin-2-yl)methanone (PubChem CID 163929914) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is (5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),6,13,15(20),18-pentaen-6-yl)-(3-propylaziridin-2-yl)methanone.

Molecular Properties

Compound Name(5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),6,13,15(20),18-pentaen-6-yl)-(3-propylaziridin-2-yl)methanone
PubChem CID163929914
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC Name(5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),6,13,15(20),18-pentaen-6-yl)-(3-propylaziridin-2-yl)methanone
SMILESCCCC1NC1C(=O)C1=CCC2C3CCc4cc5c(cc4C3CCC12C)C=NS(=O)(=O)O5
InChIInChI=1S/C25H30N2O4S/c1-3-4-21-23(27-21)24(28)20-8-7-19-17-6-5-14-12-22-15(13-26-32(29,30)31-22)11-18(14)16(17)9-10-25(19,20)2/h8,11-13,16-17,19,21,23,27H,3-7,9-10H2,1-2H3
InChIKeyROEDGXQHWCBYPU-UHFFFAOYSA-N
XLogP3.84
TPSA94.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),6,13,15(20),18-pentaen-6-yl)-(3-propylaziridin-2-yl)methanone with MolForge

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Related Compounds

(5S)-5-methyl-17,17-dioxo-N-propyl-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),6,13,15(20),18-pentaene-6-carboxamide
CID 171989366
(2S,5S,6Z,9S,10S)-5-methyl-6-propylidene-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20),18-tetraene 17,17-dioxide
CID 101220605
ethyl (2E)-2-[(2S,5S,9S,10S)-5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20),18-tetraen-6-ylidene]acetate
CID 52918378
3-hydroxy-N,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 59961526
2-methoxy-1-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 56638582
(13S)-13,17-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
CID 54077296
(8S,9S,13S,14S)-13-methyl-3-phenylmethoxy-N-propyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 12019233
(2S,5S,9S,10R)-5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-trien-6-one
CID 127051960
[(13S)-17-[methoxy(methyl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid
CID 87881529
(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-pentan-3-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
CID 118687260
4-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-methylamino]butanoic acid
CID 130405344
ethyl 3-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]prop-2-ynoate
CID 134918867

Frequently Asked Questions

What is the IUPAC name of (5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),6,13,15(20),18-pentaen-6-yl)-(3-propylaziridin-2-yl)methanone?
The IUPAC name of (5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),6,13,15(20),18-pentaen-6-yl)-(3-propylaziridin-2-yl)methanone (CID 163929914) is (5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),6,13,15(20),18-pentaen-6-yl)-(3-propylaziridin-2-yl)methanone.
What is the SMILES notation for (5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),6,13,15(20),18-pentaen-6-yl)-(3-propylaziridin-2-yl)methanone?
The canonical SMILES for (5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),6,13,15(20),18-pentaen-6-yl)-(3-propylaziridin-2-yl)methanone is CCCC1NC1C(=O)C1=CCC2C3CCc4cc5c(cc4C3CCC12C)C=NS(=O)(=O)O5.
What is the InChIKey of (5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),6,13,15(20),18-pentaen-6-yl)-(3-propylaziridin-2-yl)methanone?
The InChIKey is ROEDGXQHWCBYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-3-4-21-23(27-21)24(28)20-8-7-19-17-6-5-14-12-22-15(13-26-32(29,30)31-22)11-18(14)16(17)9-10-25(19,20)2/h8,11-13,16-17,19,21,23,27H,3-7,9-10H2,1-2H3.
What are the key properties of (5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),6,13,15(20),18-pentaen-6-yl)-(3-propylaziridin-2-yl)methanone?
(5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),6,13,15(20),18-pentaen-6-yl)-(3-propylaziridin-2-yl)methanone has a molecular weight of 454.59 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),6,13,15(20),18-pentaen-6-yl)-(3-propylaziridin-2-yl)methanone is sourced from PubChem (CID 163929914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).