N-[(4R,4aS,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]-1H-indole-2-carboxamide

C29H31N3O4 — CID 102340665

IUPACN-[(4R,4aS,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]-1H-indole-2-carboxamide
SMILESO=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccccc2[nH]1
InChIInChI=1S/C29H31N3O4/c33-22-8-7-18-14-23-29(35)10-9-20(31-27(34)21-13-17-3-1-2-4-19(17)30-21)26-28(29,24(18)25(22)36-26)11-12-32(23)15-16-5-6-16/h1-4,7-8,13,16,20,23,26,30,33,35H,5-6,9-12,14-15H2,(H,31,34)/t20-,23-,26+,28+,29-/m1/s1
InChIKeyFANZOSRNSKEJDL-XSGLBDKUSA-N
MW485.58 g/mol
LogP3.24
Rot. Bonds4

About N-[(4R,4aS,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]-1H-indole-2-carboxamide

N-[(4R,4aS,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]-1H-indole-2-carboxamide (PubChem CID 102340665) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is N-[(4R,4aS,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]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(4R,4aS,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]-1H-indole-2-carboxamide
PubChem CID102340665
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC NameN-[(4R,4aS,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]-1H-indole-2-carboxamide
SMILESO=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccccc2[nH]1
InChIInChI=1S/C29H31N3O4/c33-22-8-7-18-14-23-29(35)10-9-20(31-27(34)21-13-17-3-1-2-4-19(17)30-21)26-28(29,24(18)25(22)36-26)11-12-32(23)15-16-5-6-16/h1-4,7-8,13,16,20,23,26,30,33,35H,5-6,9-12,14-15H2,(H,31,34)/t20-,23-,26+,28+,29-/m1/s1
InChIKeyFANZOSRNSKEJDL-XSGLBDKUSA-N
XLogP3.24
TPSA97.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[(4R,4aS,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]-1H-indole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Naltrindole
CID 5497186
5'-Guanidinonaltrindole
CID 9826034
Oxymorphindole
CID 5491897
[11C]methylnaltrindole
CID 71720208
Naltrindole hydrochloride
CID 24840086
5'-Guanidinonaltrindole (5'-GNTI)
CID 23328402
6'-Guanidinonaltrindole (6'-GNTI)
CID 23376553
N-Methylnaltrindole
CID 5362396
(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-8-carboxylic acid
CID 11503501
Mu opioid receptor antagonist 5
CID 25232540
MOR Partial Agonist NAQ
CID 25232541
N'-[(1S,2S,13R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]ethanimidamide
CID 44326498

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aS,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]-1H-indole-2-carboxamide?
The IUPAC name of N-[(4R,4aS,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]-1H-indole-2-carboxamide (CID 102340665) is N-[(4R,4aS,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]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(4R,4aS,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]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(4R,4aS,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]-1H-indole-2-carboxamide is O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccccc2[nH]1.
What is the InChIKey of N-[(4R,4aS,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]-1H-indole-2-carboxamide?
The InChIKey is FANZOSRNSKEJDL-XSGLBDKUSA-N. The full InChI is InChI=1S/C29H31N3O4/c33-22-8-7-18-14-23-29(35)10-9-20(31-27(34)21-13-17-3-1-2-4-19(17)30-21)26-28(29,24(18)25(22)36-26)11-12-32(23)15-16-5-6-16/h1-4,7-8,13,16,20,23,26,30,33,35H,5-6,9-12,14-15H2,(H,31,34)/t20-,23-,26+,28+,29-/m1/s1.
What are the key properties of N-[(4R,4aS,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]-1H-indole-2-carboxamide?
N-[(4R,4aS,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]-1H-indole-2-carboxamide has a molecular weight of 485.58 g/mol, XLogP of 3.24, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aS,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]-1H-indole-2-carboxamide is sourced from PubChem (CID 102340665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).