(1S,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(1H-pyrrol-3-yl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide

C31H37N3O — CID 130287805

IUPAC(1S,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(1H-pyrrol-3-yl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
SMILESC[C@H]1[C@H]2Cc3ccc(C(=O)NCCc4ccc(-c5cc[nH]c5)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIInChI=1S/C31H37N3O/c1-21-29-18-25-9-10-26(17-28(25)31(21,2)13-16-34(29)20-23-3-4-23)30(35)33-15-11-22-5-7-24(8-6-22)27-12-14-32-19-27/h5-10,12,14,17,19,21,23,29,32H,3-4,11,13,15-16,18,20H2,1-2H3,(H,33,35)/t21-,29+,31-/m0/s1
InChIKeyKQKRIDSVFMWIAV-ASVQBKGPSA-N
MW467.66 g/mol
LogP5.59
Rot. Bonds7

About (1S,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(1H-pyrrol-3-yl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide

(1S,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(1H-pyrrol-3-yl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide (PubChem CID 130287805) has the molecular formula C31H37N3O and a molecular weight of 467.66 g/mol. Its IUPAC name is (1S,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(1H-pyrrol-3-yl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide.

Molecular Properties

Compound Name(1S,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(1H-pyrrol-3-yl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
PubChem CID130287805
Molecular FormulaC31H37N3O
Molecular Weight467.66 g/mol
Exact Mass467.29
IUPAC Name(1S,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(1H-pyrrol-3-yl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
SMILESC[C@H]1[C@H]2Cc3ccc(C(=O)NCCc4ccc(-c5cc[nH]c5)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIInChI=1S/C31H37N3O/c1-21-29-18-25-9-10-26(17-28(25)31(21,2)13-16-34(29)20-23-3-4-23)30(35)33-15-11-22-5-7-24(8-6-22)27-12-14-32-19-27/h5-10,12,14,17,19,21,23,29,32H,3-4,11,13,15-16,18,20H2,1-2H3,(H,33,35)/t21-,29+,31-/m0/s1
InChIKeyKQKRIDSVFMWIAV-ASVQBKGPSA-N
XLogP5.59
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.66
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(1H-pyrrol-3-yl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide with MolForge

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Related Compounds

(1R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(2H-pyrrol-4-yl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 157309645
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
(1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 139326276
(1R,9R,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(2-phenylphenyl)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 67415236
10-butyl-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 123192548
(1S,9S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(5-phenyl-2-pyridinyl)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 71579829
(1S,9S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid
CID 101103736
1-[(1R,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-4-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]butan-1-one
CID 130291656
(1S,9S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine
CID 101000893
N-[(1R,9R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]benzamide
CID 101334599
(1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 23986637
(1R,9R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine
CID 25087623

Frequently Asked Questions

What is the IUPAC name of (1S,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(1H-pyrrol-3-yl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
The IUPAC name of (1S,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(1H-pyrrol-3-yl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide (CID 130287805) is (1S,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(1H-pyrrol-3-yl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide.
What is the SMILES notation for (1S,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(1H-pyrrol-3-yl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
The canonical SMILES for (1S,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(1H-pyrrol-3-yl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide is C[C@H]1[C@H]2Cc3ccc(C(=O)NCCc4ccc(-c5cc[nH]c5)cc4)cc3[C@@]1(C)CCN2CC1CC1.
What is the InChIKey of (1S,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(1H-pyrrol-3-yl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
The InChIKey is KQKRIDSVFMWIAV-ASVQBKGPSA-N. The full InChI is InChI=1S/C31H37N3O/c1-21-29-18-25-9-10-26(17-28(25)31(21,2)13-16-34(29)20-23-3-4-23)30(35)33-15-11-22-5-7-24(8-6-22)27-12-14-32-19-27/h5-10,12,14,17,19,21,23,29,32H,3-4,11,13,15-16,18,20H2,1-2H3,(H,33,35)/t21-,29+,31-/m0/s1.
What are the key properties of (1S,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(1H-pyrrol-3-yl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
(1S,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(1H-pyrrol-3-yl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide has a molecular weight of 467.66 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(1H-pyrrol-3-yl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide is sourced from PubChem (CID 130287805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).