N-[(4R,4aS,7R,12bS)-3-cyclopropyl-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1H-indole-3-carboxamide

C28H29N3O4 — CID 156905904

IUPACN-[(4R,4aS,7R,12bS)-3-cyclopropyl-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1H-indole-3-carboxamide
SMILESO=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C2CC2)C1O5)c1c[nH]c2ccccc12
InChIInChI=1S/C28H29N3O4/c32-21-8-5-15-13-22-28(34)10-9-20(30-26(33)18-14-29-19-4-2-1-3-17(18)19)25-27(28,23(15)24(21)35-25)11-12-31(22)16-6-7-16/h1-5,8,14,16,20,22,25,29,32,34H,6-7,9-13H2,(H,30,33)/t20-,22-,25?,27+,28-/m1/s1
InChIKeyGSLHHTGKNGSUME-CEEPHLTLSA-N
MW471.56 g/mol
LogP2.99
Rot. Bonds3

About N-[(4R,4aS,7R,12bS)-3-cyclopropyl-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1H-indole-3-carboxamide

N-[(4R,4aS,7R,12bS)-3-cyclopropyl-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1H-indole-3-carboxamide (PubChem CID 156905904) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is N-[(4R,4aS,7R,12bS)-3-cyclopropyl-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1H-indole-3-carboxamide.

Molecular Properties

Compound NameN-[(4R,4aS,7R,12bS)-3-cyclopropyl-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1H-indole-3-carboxamide
PubChem CID156905904
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC NameN-[(4R,4aS,7R,12bS)-3-cyclopropyl-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1H-indole-3-carboxamide
SMILESO=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C2CC2)C1O5)c1c[nH]c2ccccc12
InChIInChI=1S/C28H29N3O4/c32-21-8-5-15-13-22-28(34)10-9-20(30-26(33)18-14-29-19-4-2-1-3-17(18)19)25-27(28,23(15)24(21)35-25)11-12-31(22)16-6-7-16/h1-5,8,14,16,20,22,25,29,32,34H,6-7,9-13H2,(H,30,33)/t20-,22-,25?,27+,28-/m1/s1
InChIKeyGSLHHTGKNGSUME-CEEPHLTLSA-N
XLogP2.99
TPSA97.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[(4R,4aS,7R,12bS)-3-cyclopropyl-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1H-indole-3-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

N-[(4R,4aS,7S,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]-2-(1H-indol-3-yl)acetamide
CID 138619298
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]-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 157467016
(4R,4aS,7S,7aR,12bS)-3-cyclobutyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 118052864
N-[(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]quinoline-5-carboxamide
CID 56949624
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]furan-2-carboxamide;hydrochloride
CID 166630279
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]quinoline-2-carboxamide;dihydrochloride
CID 25233256
N-[(4R,4aS,7S,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]furan-3-carboxamide
CID 166625554
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]thiophene-2-carboxamide;hydrochloride
CID 166626506
N-[3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]quinoline-3-carboxamide
CID 74410561
(4aS,7aR)-3-methyl-7-(propan-2-ylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 146231490
methyl 4-[[(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]carbamoyl]benzoate
CID 24822634
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]-3-cyclopentylpyridine-4-carboxamide
CID 146408966

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aS,7R,12bS)-3-cyclopropyl-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1H-indole-3-carboxamide?
The IUPAC name of N-[(4R,4aS,7R,12bS)-3-cyclopropyl-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1H-indole-3-carboxamide (CID 156905904) is N-[(4R,4aS,7R,12bS)-3-cyclopropyl-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1H-indole-3-carboxamide.
What is the SMILES notation for N-[(4R,4aS,7R,12bS)-3-cyclopropyl-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1H-indole-3-carboxamide?
The canonical SMILES for N-[(4R,4aS,7R,12bS)-3-cyclopropyl-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1H-indole-3-carboxamide is O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C2CC2)C1O5)c1c[nH]c2ccccc12.
What is the InChIKey of N-[(4R,4aS,7R,12bS)-3-cyclopropyl-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1H-indole-3-carboxamide?
The InChIKey is GSLHHTGKNGSUME-CEEPHLTLSA-N. The full InChI is InChI=1S/C28H29N3O4/c32-21-8-5-15-13-22-28(34)10-9-20(30-26(33)18-14-29-19-4-2-1-3-17(18)19)25-27(28,23(15)24(21)35-25)11-12-31(22)16-6-7-16/h1-5,8,14,16,20,22,25,29,32,34H,6-7,9-13H2,(H,30,33)/t20-,22-,25?,27+,28-/m1/s1.
What are the key properties of N-[(4R,4aS,7R,12bS)-3-cyclopropyl-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1H-indole-3-carboxamide?
N-[(4R,4aS,7R,12bS)-3-cyclopropyl-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1H-indole-3-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 2.99, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aS,7R,12bS)-3-cyclopropyl-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1H-indole-3-carboxamide is sourced from PubChem (CID 156905904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).