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]pyridine-3-carboxylate

C28H31N3O6 — CID 146408968

IUPACmethyl 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]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C28H31N3O6/c1-36-26(34)18-13-29-10-7-17(18)25(33)30-19-6-8-28(35)21-12-16-4-5-20(32)23-22(16)27(28,24(19)37-23)9-11-31(21)14-15-2-3-15/h4-5,7,10,13,15,19,21,24,32,35H,2-3,6,8-9,11-12,14H2,1H3,(H,30,33)/t19-,21-,24+,27+,28-/m1/s1
InChIKeyRXYSJDXUCZUPLZ-IBHWKQIPSA-N
MW505.57 g/mol
LogP1.94
Rot. Bonds5

About 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]pyridine-3-carboxylate

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]pyridine-3-carboxylate (PubChem CID 146408968) has the molecular formula C28H31N3O6 and a molecular weight of 505.57 g/mol. Its IUPAC name is 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]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 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]pyridine-3-carboxylate
PubChem CID146408968
Molecular FormulaC28H31N3O6
Molecular Weight505.57 g/mol
Exact Mass505.22
IUPAC Namemethyl 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]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C28H31N3O6/c1-36-26(34)18-13-29-10-7-17(18)25(33)30-19-6-8-28(35)21-12-16-4-5-20(32)23-22(16)27(28,24(19)37-23)9-11-31(21)14-15-2-3-15/h4-5,7,10,13,15,19,21,24,32,35H,2-3,6,8-9,11-12,14H2,1H3,(H,30,33)/t19-,21-,24+,27+,28-/m1/s1
InChIKeyRXYSJDXUCZUPLZ-IBHWKQIPSA-N
XLogP1.94
TPSA121.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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]pyridine-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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]pyridine-3-carboxylate?
The IUPAC name of 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]pyridine-3-carboxylate (CID 146408968) is 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]pyridine-3-carboxylate.
What is the SMILES notation for 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]pyridine-3-carboxylate?
The canonical SMILES for 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]pyridine-3-carboxylate is COC(=O)c1cnccc1C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.
What is the InChIKey of 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]pyridine-3-carboxylate?
The InChIKey is RXYSJDXUCZUPLZ-IBHWKQIPSA-N. The full InChI is InChI=1S/C28H31N3O6/c1-36-26(34)18-13-29-10-7-17(18)25(33)30-19-6-8-28(35)21-12-16-4-5-20(32)23-22(16)27(28,24(19)37-23)9-11-31(21)14-15-2-3-15/h4-5,7,10,13,15,19,21,24,32,35H,2-3,6,8-9,11-12,14H2,1H3,(H,30,33)/t19-,21-,24+,27+,28-/m1/s1.
What are the key properties of 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]pyridine-3-carboxylate?
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]pyridine-3-carboxylate has a molecular weight of 505.57 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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]pyridine-3-carboxylate is sourced from PubChem (CID 146408968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).