(1R,3S,7S,9S,10R)-9,15-dihydroxy-20-(2-phenylethyl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one

C26H30N2O3 — CID 121389029

IUPAC(1R,3S,7S,9S,10R)-9,15-dihydroxy-20-(2-phenylethyl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one
SMILESO=C1C[C@@H]2C[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CCc3ccccc3)C[C@@H]2N1
InChIInChI=1S/C26H30N2O3/c29-20-7-6-18-12-23-26(31)15-19-13-24(30)27-22(19)16-25(26,21(18)14-20)9-11-28(23)10-8-17-4-2-1-3-5-17/h1-7,14,19,22-23,29,31H,8-13,15-16H2,(H,27,30)/t19-,22+,23-,25-,26-/m1/s1
InChIKeyOOLQHCMLSWXRKA-CZTCOABISA-N
MW418.54 g/mol
LogP2.53
Rot. Bonds3

About (1R,3S,7S,9S,10R)-9,15-dihydroxy-20-(2-phenylethyl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one

(1R,3S,7S,9S,10R)-9,15-dihydroxy-20-(2-phenylethyl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one (PubChem CID 121389029) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is (1R,3S,7S,9S,10R)-9,15-dihydroxy-20-(2-phenylethyl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one.

Molecular Properties

Compound Name(1R,3S,7S,9S,10R)-9,15-dihydroxy-20-(2-phenylethyl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one
PubChem CID121389029
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name(1R,3S,7S,9S,10R)-9,15-dihydroxy-20-(2-phenylethyl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one
SMILESO=C1C[C@@H]2C[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CCc3ccccc3)C[C@@H]2N1
InChIInChI=1S/C26H30N2O3/c29-20-7-6-18-12-23-26(31)15-19-13-24(30)27-22(19)16-25(26,21(18)14-20)9-11-28(23)10-8-17-4-2-1-3-5-17/h1-7,14,19,22-23,29,31H,8-13,15-16H2,(H,27,30)/t19-,22+,23-,25-,26-/m1/s1
InChIKeyOOLQHCMLSWXRKA-CZTCOABISA-N
XLogP2.53
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,3S,7S,9S,10R)-9,15-dihydroxy-20-(2-phenylethyl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one with MolForge

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Related Compounds

N-{[(1R,9S,10S,13R)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.1^{10,13}.0^{1,10}.0^{2,7}]octadeca-2(7),3,5-trien-13-yl]methyl}benzamide
CID 44562707
N-[(6beta,14beta-Epoxy-3-hydroxy-17-isobutylmorphinan-6alpha-yl)methyl]benzamide
CID 53317481
3-hydroxy-N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-methylpropyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide
CID 53317482
N-[(6beta,14beta-Epoxy-3-hydroxy-17-phenethylmorphinan-6alpa-yl)methyl]benzamide
CID 53318759
N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-3-methylbenzamide
CID 53320078
N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-2-phenylacetamide
CID 53320079
N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-3-phenylpropanamide
CID 53320080
N-[(17-benzyl-6beta,14beta-epoxy-3-hydroxymorphinan-6ayl)methyl]-4-hydroxybenzamide
CID 53320081
N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-3-fluorobenzamide
CID 53320139
N-{[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.1^{10,13}.0^{1,10}.0^{2,7}]octadeca-2(7),3,5-trien-13-yl]methyl}benzamide
CID 53324047
4-hydroxy-N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-methylpropyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide
CID 53324048
N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-2-methylbenzamide
CID 53325360

Frequently Asked Questions

What is the IUPAC name of (1R,3S,7S,9S,10R)-9,15-dihydroxy-20-(2-phenylethyl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one?
The IUPAC name of (1R,3S,7S,9S,10R)-9,15-dihydroxy-20-(2-phenylethyl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one (CID 121389029) is (1R,3S,7S,9S,10R)-9,15-dihydroxy-20-(2-phenylethyl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one.
What is the SMILES notation for (1R,3S,7S,9S,10R)-9,15-dihydroxy-20-(2-phenylethyl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one?
The canonical SMILES for (1R,3S,7S,9S,10R)-9,15-dihydroxy-20-(2-phenylethyl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one is O=C1C[C@@H]2C[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CCc3ccccc3)C[C@@H]2N1.
What is the InChIKey of (1R,3S,7S,9S,10R)-9,15-dihydroxy-20-(2-phenylethyl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one?
The InChIKey is OOLQHCMLSWXRKA-CZTCOABISA-N. The full InChI is InChI=1S/C26H30N2O3/c29-20-7-6-18-12-23-26(31)15-19-13-24(30)27-22(19)16-25(26,21(18)14-20)9-11-28(23)10-8-17-4-2-1-3-5-17/h1-7,14,19,22-23,29,31H,8-13,15-16H2,(H,27,30)/t19-,22+,23-,25-,26-/m1/s1.
What are the key properties of (1R,3S,7S,9S,10R)-9,15-dihydroxy-20-(2-phenylethyl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one?
(1R,3S,7S,9S,10R)-9,15-dihydroxy-20-(2-phenylethyl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one has a molecular weight of 418.54 g/mol, XLogP of 2.53, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7S,9S,10R)-9,15-dihydroxy-20-(2-phenylethyl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one is sourced from PubChem (CID 121389029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).