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-2-carboxamide

C28H29N3O4 — CID 156905903

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-2-carboxamide
SMILESO=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C2CC2)C1O5)c1cc2ccccc2[nH]1
InChIInChI=1S/C28H29N3O4/c32-21-8-5-16-14-22-28(34)10-9-19(30-26(33)20-13-15-3-1-2-4-18(15)29-20)25-27(28,23(16)24(21)35-25)11-12-31(22)17-6-7-17/h1-5,8,13,17,19,22,25,29,32,34H,6-7,9-12,14H2,(H,30,33)/t19-,22-,25?,27+,28-/m1/s1
InChIKeyXPPYZEVBRMVBHW-QUEUICPXSA-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-2-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-2-carboxamide (PubChem CID 156905903) 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-2-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-2-carboxamide
PubChem CID156905903
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-2-carboxamide
SMILESO=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C2CC2)C1O5)c1cc2ccccc2[nH]1
InChIInChI=1S/C28H29N3O4/c32-21-8-5-16-14-22-28(34)10-9-19(30-26(33)20-13-15-3-1-2-4-18(15)29-20)25-27(28,23(16)24(21)35-25)11-12-31(22)17-6-7-17/h1-5,8,13,17,19,22,25,29,32,34H,6-7,9-12,14H2,(H,30,33)/t19-,22-,25?,27+,28-/m1/s1
InChIKeyXPPYZEVBRMVBHW-QUEUICPXSA-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-2-carboxamide with MolForge

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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-2-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-2-carboxamide (CID 156905903) 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-2-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-2-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-2-carboxamide is O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C2CC2)C1O5)c1cc2ccccc2[nH]1.
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-2-carboxamide?
The InChIKey is XPPYZEVBRMVBHW-QUEUICPXSA-N. The full InChI is InChI=1S/C28H29N3O4/c32-21-8-5-16-14-22-28(34)10-9-19(30-26(33)20-13-15-3-1-2-4-18(15)29-20)25-27(28,23(16)24(21)35-25)11-12-31(22)17-6-7-17/h1-5,8,13,17,19,22,25,29,32,34H,6-7,9-12,14H2,(H,30,33)/t19-,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-2-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-2-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-2-carboxamide is sourced from PubChem (CID 156905903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).