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]-1-methylindole-2-carboxamide

C30H33N3O4 — CID 118709684

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]-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc2ccccc21
InChIInChI=1S/C30H33N3O4/c1-32-21-5-3-2-4-18(21)14-22(32)28(35)31-20-10-11-30(36)24-15-19-8-9-23(34)26-25(19)29(30,27(20)37-26)12-13-33(24)16-17-6-7-17/h2-5,8-9,14,17,20,24,27,34,36H,6-7,10-13,15-16H2,1H3,(H,31,35)/t20-,24-,27+,29+,30-/m1/s1
InChIKeyAQCARSNGEIBNGP-YFKGXFAISA-N
MW499.61 g/mol
LogP3.25
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]-1-methylindole-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]-1-methylindole-2-carboxamide (PubChem CID 118709684) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 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]-1-methylindole-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]-1-methylindole-2-carboxamide
PubChem CID118709684
Molecular FormulaC30H33N3O4
Molecular Weight499.61 g/mol
Exact Mass499.25
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]-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc2ccccc21
InChIInChI=1S/C30H33N3O4/c1-32-21-5-3-2-4-18(21)14-22(32)28(35)31-20-10-11-30(36)24-15-19-8-9-23(34)26-25(19)29(30,27(20)37-26)12-13-33(24)16-17-6-7-17/h2-5,8-9,14,17,20,24,27,34,36H,6-7,10-13,15-16H2,1H3,(H,31,35)/t20-,24-,27+,29+,30-/m1/s1
InChIKeyAQCARSNGEIBNGP-YFKGXFAISA-N
XLogP3.25
TPSA86.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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]-1-methylindole-2-carboxamide with MolForge

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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]-1-methylindole-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]-1-methylindole-2-carboxamide (CID 118709684) 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]-1-methylindole-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]-1-methylindole-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]-1-methylindole-2-carboxamide is Cn1c(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc2ccccc21.
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]-1-methylindole-2-carboxamide?
The InChIKey is AQCARSNGEIBNGP-YFKGXFAISA-N. The full InChI is InChI=1S/C30H33N3O4/c1-32-21-5-3-2-4-18(21)14-22(32)28(35)31-20-10-11-30(36)24-15-19-8-9-23(34)26-25(19)29(30,27(20)37-26)12-13-33(24)16-17-6-7-17/h2-5,8-9,14,17,20,24,27,34,36H,6-7,10-13,15-16H2,1H3,(H,31,35)/t20-,24-,27+,29+,30-/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]-1-methylindole-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]-1-methylindole-2-carboxamide has a molecular weight of 499.61 g/mol, XLogP of 3.25, 4 rotatable bonds, 3 hydrogen bond donors, and 6 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]-1-methylindole-2-carboxamide is sourced from PubChem (CID 118709684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).