(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

C28H32N4O4 — CID 156801207

IUPAC(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
SMILESNC(=O)c1ccc2c3c1O[C@H]1CN(C(=O)Cc4ccccn4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C28H32N4O4/c29-26(34)20-7-6-18-13-21-28(35)9-12-32(23(33)14-19-3-1-2-10-30-19)16-22-27(28,24(18)25(20)36-22)8-11-31(21)15-17-4-5-17/h1-3,6-7,10,17,21-22,35H,4-5,8-9,11-16H2,(H2,29,34)/t21-,22+,27-,28-/m1/s1
InChIKeyUFCWRFHNCINBGC-JGZRHYTASA-N
MW488.59 g/mol
LogP1.43
Rot. Bonds5

About (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

(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 (PubChem CID 156801207) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID156801207
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Name(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
SMILESNC(=O)c1ccc2c3c1O[C@H]1CN(C(=O)Cc4ccccn4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C28H32N4O4/c29-26(34)20-7-6-18-13-21-28(35)9-12-32(23(33)14-19-3-1-2-10-30-19)16-22-27(28,24(18)25(20)36-22)8-11-31(21)15-17-4-5-17/h1-3,6-7,10,17,21-22,35H,4-5,8-9,11-16H2,(H2,29,34)/t21-,22+,27-,28-/m1/s1
InChIKeyUFCWRFHNCINBGC-JGZRHYTASA-N
XLogP1.43
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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
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
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
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
(4R,12bS)-3-(cyclopropylmethyl)-4a-hydroxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-oxolane]-9-carboxamide
CID 161375929
3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 75054725
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
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-(1H-pyrrole-2-carbonylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 58615199
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[[(2R)-2-methoxy-2-phenylacetyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 58615228
1-[(1R,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-4-isocyano-3-phenylmethoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]-2-pyridin-2-ylethanone
CID 167423447

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)c1ccc2c3c1O[C@H]1CN(C(=O)Cc4ccccn4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.
What is the InChIKey of (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?
The InChIKey is UFCWRFHNCINBGC-JGZRHYTASA-N. The full InChI is InChI=1S/C28H32N4O4/c29-26(34)20-7-6-18-13-21-28(35)9-12-32(23(33)14-19-3-1-2-10-30-19)16-22-27(28,24(18)25(20)36-22)8-11-31(21)15-17-4-5-17/h1-3,6-7,10,17,21-22,35H,4-5,8-9,11-16H2,(H2,29,34)/t21-,22+,27-,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 488.59 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 156801207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).