1-[(1S,5R,13R,18S)-4-(cyclopropylmethyl)-18-hydroxy-10-methoxy-9-methyl-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-2-(5-methyl-1,2-thiazol-3-yl)ethanone

C28H35N3O4S — CID 156801238

IUPAC1-[(1S,5R,13R,18S)-4-(cyclopropylmethyl)-18-hydroxy-10-methoxy-9-methyl-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-2-(5-methyl-1,2-thiazol-3-yl)ethanone
SMILESCOc1c(C)cc2c3c1O[C@H]1CN(C(=O)Cc4cc(C)sn4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C28H35N3O4S/c1-16-10-19-12-21-28(33)7-9-31(23(32)13-20-11-17(2)36-29-20)15-22-27(28,6-8-30(21)14-18-4-5-18)24(19)26(35-22)25(16)34-3/h10-11,18,21-22,33H,4-9,12-15H2,1-3H3/t21-,22+,27-,28-/m1/s1
InChIKeyFIWYOKOLOBPVHG-JGZRHYTASA-N
MW509.67 g/mol
LogP3.01
Rot. Bonds5

About 1-[(1S,5R,13R,18S)-4-(cyclopropylmethyl)-18-hydroxy-10-methoxy-9-methyl-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-2-(5-methyl-1,2-thiazol-3-yl)ethanone

1-[(1S,5R,13R,18S)-4-(cyclopropylmethyl)-18-hydroxy-10-methoxy-9-methyl-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-2-(5-methyl-1,2-thiazol-3-yl)ethanone (PubChem CID 156801238) has the molecular formula C28H35N3O4S and a molecular weight of 509.67 g/mol. Its IUPAC name is 1-[(1S,5R,13R,18S)-4-(cyclopropylmethyl)-18-hydroxy-10-methoxy-9-methyl-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-2-(5-methyl-1,2-thiazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[(1S,5R,13R,18S)-4-(cyclopropylmethyl)-18-hydroxy-10-methoxy-9-methyl-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-2-(5-methyl-1,2-thiazol-3-yl)ethanone
PubChem CID156801238
Molecular FormulaC28H35N3O4S
Molecular Weight509.67 g/mol
Exact Mass509.23
IUPAC Name1-[(1S,5R,13R,18S)-4-(cyclopropylmethyl)-18-hydroxy-10-methoxy-9-methyl-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-2-(5-methyl-1,2-thiazol-3-yl)ethanone
SMILESCOc1c(C)cc2c3c1O[C@H]1CN(C(=O)Cc4cc(C)sn4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C28H35N3O4S/c1-16-10-19-12-21-28(33)7-9-31(23(32)13-20-11-17(2)36-29-20)15-22-27(28,6-8-30(21)14-18-4-5-18)24(19)26(35-22)25(16)34-3/h10-11,18,21-22,33H,4-9,12-15H2,1-3H3/t21-,22+,27-,28-/m1/s1
InChIKeyFIWYOKOLOBPVHG-JGZRHYTASA-N
XLogP3.01
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.67
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(1S,5R,13R,18S)-4-(cyclopropylmethyl)-18-hydroxy-10-methoxy-9-methyl-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-2-(5-methyl-1,2-thiazol-3-yl)ethanone with MolForge

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Related Compounds

1-[(11R)-4-(cyclopropylmethyl)-6-hydroxy-14-methoxy-5,15,17-trimethyl-12-oxa-4,9-diazatetracyclo[9.7.0.01,6.013,18]octadeca-13(18),14,16-trien-9-yl]-2-(5-methyl-1,2-thiazol-3-yl)ethanone
CID 156558869
1-[(1S,5R,13R,18S)-9-bromo-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7,9,11(19)-trien-15-yl]-2-pyridin-2-ylethanone
CID 156801206
2-chloro-1-[(1S,5R,13R,18S)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]ethanone
CID 156801162
(1S,5R,13R,18S)-4-(cyclopropylmethyl)-18-hydroxy-15-(2-pyridin-2-ylacetyl)-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-triene-10-carboxamide
CID 156801207
1-[(1S,5R,13R,18S)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-2-(2H-indazol-3-yl)ethanone
CID 156801200
1-[(1S,5R,13R,18S)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]ethanone
CID 156801134
1-[(1S,5R,13R,18S)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]ethanone
CID 156801242
(4aR,7aR,12bR)-3-(cyclopropylmethyl)-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 146648848
(4'R,4'aS,7'aR,12'bS)-10'-chloro-3'-(cyclopropylmethyl)-9'-methoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 177430124
1-[(1S,5R,13R,18S)-4-benzyl-10,18-dihydroxy-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-2-pyridin-2-ylethanone
CID 156801189
N-[(7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-methoxypyridine-4-carboxamide
CID 154594333
N-[(1S,5S,13S,15R,18S)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4-azapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-N-methyl-3-(3-methylphenyl)prop-2-ynamide
CID 59934075

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R,13R,18S)-4-(cyclopropylmethyl)-18-hydroxy-10-methoxy-9-methyl-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-2-(5-methyl-1,2-thiazol-3-yl)ethanone?
The IUPAC name of 1-[(1S,5R,13R,18S)-4-(cyclopropylmethyl)-18-hydroxy-10-methoxy-9-methyl-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-2-(5-methyl-1,2-thiazol-3-yl)ethanone (CID 156801238) is 1-[(1S,5R,13R,18S)-4-(cyclopropylmethyl)-18-hydroxy-10-methoxy-9-methyl-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-2-(5-methyl-1,2-thiazol-3-yl)ethanone.
What is the SMILES notation for 1-[(1S,5R,13R,18S)-4-(cyclopropylmethyl)-18-hydroxy-10-methoxy-9-methyl-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-2-(5-methyl-1,2-thiazol-3-yl)ethanone?
The canonical SMILES for 1-[(1S,5R,13R,18S)-4-(cyclopropylmethyl)-18-hydroxy-10-methoxy-9-methyl-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-2-(5-methyl-1,2-thiazol-3-yl)ethanone is COc1c(C)cc2c3c1O[C@H]1CN(C(=O)Cc4cc(C)sn4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.
What is the InChIKey of 1-[(1S,5R,13R,18S)-4-(cyclopropylmethyl)-18-hydroxy-10-methoxy-9-methyl-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-2-(5-methyl-1,2-thiazol-3-yl)ethanone?
The InChIKey is FIWYOKOLOBPVHG-JGZRHYTASA-N. The full InChI is InChI=1S/C28H35N3O4S/c1-16-10-19-12-21-28(33)7-9-31(23(32)13-20-11-17(2)36-29-20)15-22-27(28,6-8-30(21)14-18-4-5-18)24(19)26(35-22)25(16)34-3/h10-11,18,21-22,33H,4-9,12-15H2,1-3H3/t21-,22+,27-,28-/m1/s1.
What are the key properties of 1-[(1S,5R,13R,18S)-4-(cyclopropylmethyl)-18-hydroxy-10-methoxy-9-methyl-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-2-(5-methyl-1,2-thiazol-3-yl)ethanone?
1-[(1S,5R,13R,18S)-4-(cyclopropylmethyl)-18-hydroxy-10-methoxy-9-methyl-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-2-(5-methyl-1,2-thiazol-3-yl)ethanone has a molecular weight of 509.67 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R,13R,18S)-4-(cyclopropylmethyl)-18-hydroxy-10-methoxy-9-methyl-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-2-(5-methyl-1,2-thiazol-3-yl)ethanone is sourced from PubChem (CID 156801238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).