(1S,9R)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-17-(cyclopropylmethyl)-3-hydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide

C36H38N2O5 — CID 122546100

IUPAC(1S,9R)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-17-(cyclopropylmethyl)-3-hydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
SMILESO=C1CCC2[C@H]3Cc4ccc(C(=O)NCCc5ccc(-c6ccc7c(c6)OCO7)cc5)c(O)c4[C@@]2(CCN3CC2CC2)C1
InChIInChI=1S/C36H38N2O5/c39-27-9-11-29-30-17-26-7-10-28(34(40)33(26)36(29,19-27)14-16-38(30)20-23-1-2-23)35(41)37-15-13-22-3-5-24(6-4-22)25-8-12-31-32(18-25)43-21-42-31/h3-8,10,12,18,23,29-30,40H,1-2,9,11,13-17,19-21H2,(H,37,41)/t29?,30-,36+/m1/s1
InChIKeyGRVRHKQFDQEYSS-CYIXXWSRSA-N
MW578.71 g/mol
LogP5.41
Rot. Bonds7

About (1S,9R)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-17-(cyclopropylmethyl)-3-hydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide

(1S,9R)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-17-(cyclopropylmethyl)-3-hydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide (PubChem CID 122546100) has the molecular formula C36H38N2O5 and a molecular weight of 578.71 g/mol. Its IUPAC name is (1S,9R)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-17-(cyclopropylmethyl)-3-hydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide.

Molecular Properties

Compound Name(1S,9R)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-17-(cyclopropylmethyl)-3-hydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
PubChem CID122546100
Molecular FormulaC36H38N2O5
Molecular Weight578.71 g/mol
Exact Mass578.28
IUPAC Name(1S,9R)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-17-(cyclopropylmethyl)-3-hydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
SMILESO=C1CCC2[C@H]3Cc4ccc(C(=O)NCCc5ccc(-c6ccc7c(c6)OCO7)cc5)c(O)c4[C@@]2(CCN3CC2CC2)C1
InChIInChI=1S/C36H38N2O5/c39-27-9-11-29-30-17-26-7-10-28(34(40)33(26)36(29,19-27)14-16-38(30)20-23-1-2-23)35(41)37-15-13-22-3-5-24(6-4-22)25-8-12-31-32(18-25)43-21-42-31/h3-8,10,12,18,23,29-30,40H,1-2,9,11,13-17,19-21H2,(H,37,41)/t29?,30-,36+/m1/s1
InChIKeyGRVRHKQFDQEYSS-CYIXXWSRSA-N
XLogP5.41
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,9R)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-17-(cyclopropylmethyl)-3-hydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide with MolForge

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Related Compounds

(4R,4aR,12bS)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-3-(cyclopropylmethyl)-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 53467757
(4R,4aR,7aR,12bS)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-3-(cyclopropylmethyl)-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 58443222
17-(cyclopropylmethyl)-N-[2-[4-(4-formylphenyl)phenyl]ethyl]-3,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 123151271
(4R,7S,7aR,12bS)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 121296938
(1S,9S,10R)-17-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;methanesulfonic acid
CID 3056063
(1S,9R,13R)-3,13-dihydroxy-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
CID 121296940
(1S,9R,10R)-3,13-dihydroxy-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
CID 154429033
3-hydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 58646533
(1R,9R,10R)-3,10-dihydroxy-13-oxo-N-[2-[4-(2-oxo-1H-pyridin-4-yl)phenyl]ethyl]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 131966850
19-(cyclopropylmethyl)-3,10-dihydroxy-N-[2-[4-(4-propan-2-yloxyphenyl)phenyl]ethyl]-14-oxa-19-azapentacyclo[7.7.3.01,10.02,7.013,15]nonadeca-2(7),3,5-triene-4-carboxamide
CID 123939444
17-(cyclopropylmethyl)-3-hydroxy-4-methyl-6-prop-1-en-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 161413881
10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(3-propan-2-yloxyphenyl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 58443230

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-17-(cyclopropylmethyl)-3-hydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide?
The IUPAC name of (1S,9R)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-17-(cyclopropylmethyl)-3-hydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide (CID 122546100) is (1S,9R)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-17-(cyclopropylmethyl)-3-hydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide.
What is the SMILES notation for (1S,9R)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-17-(cyclopropylmethyl)-3-hydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide?
The canonical SMILES for (1S,9R)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-17-(cyclopropylmethyl)-3-hydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide is O=C1CCC2[C@H]3Cc4ccc(C(=O)NCCc5ccc(-c6ccc7c(c6)OCO7)cc5)c(O)c4[C@@]2(CCN3CC2CC2)C1.
What is the InChIKey of (1S,9R)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-17-(cyclopropylmethyl)-3-hydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide?
The InChIKey is GRVRHKQFDQEYSS-CYIXXWSRSA-N. The full InChI is InChI=1S/C36H38N2O5/c39-27-9-11-29-30-17-26-7-10-28(34(40)33(26)36(29,19-27)14-16-38(30)20-23-1-2-23)35(41)37-15-13-22-3-5-24(6-4-22)25-8-12-31-32(18-25)43-21-42-31/h3-8,10,12,18,23,29-30,40H,1-2,9,11,13-17,19-21H2,(H,37,41)/t29?,30-,36+/m1/s1.
What are the key properties of (1S,9R)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-17-(cyclopropylmethyl)-3-hydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide?
(1S,9R)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-17-(cyclopropylmethyl)-3-hydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide has a molecular weight of 578.71 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-17-(cyclopropylmethyl)-3-hydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide is sourced from PubChem (CID 122546100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).