N-[(4aR)-2-(cyclopropylmethyl)-4a-(2,3-dihydroxy-6-methylphenyl)-8a-hydroxy-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide

C30H40N2O5 — CID 155172112

IUPACN-[(4aR)-2-(cyclopropylmethyl)-4a-(2,3-dihydroxy-6-methylphenyl)-8a-hydroxy-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide
SMILESCc1ccc(O)c(O)c1[C@]12CCN(CC3CC3)C(C)C1(O)CCC(N(C)C(=O)C1CC1c1ccoc1)C2
InChIInChI=1S/C30H40N2O5/c1-18-4-7-25(33)27(34)26(18)29-11-12-32(16-20-5-6-20)19(2)30(29,36)10-8-22(15-29)31(3)28(35)24-14-23(24)21-9-13-37-17-21/h4,7,9,13,17,19-20,22-24,33-34,36H,5-6,8,10-12,14-16H2,1-3H3/t19?,22?,23?,24?,29-,30?/m1/s1
InChIKeyLXTKZGKKFJREQC-QEOCQVKSSA-N
MW508.66 g/mol
LogP4.29
Rot. Bonds6

About N-[(4aR)-2-(cyclopropylmethyl)-4a-(2,3-dihydroxy-6-methylphenyl)-8a-hydroxy-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide

N-[(4aR)-2-(cyclopropylmethyl)-4a-(2,3-dihydroxy-6-methylphenyl)-8a-hydroxy-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide (PubChem CID 155172112) has the molecular formula C30H40N2O5 and a molecular weight of 508.66 g/mol. Its IUPAC name is N-[(4aR)-2-(cyclopropylmethyl)-4a-(2,3-dihydroxy-6-methylphenyl)-8a-hydroxy-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(4aR)-2-(cyclopropylmethyl)-4a-(2,3-dihydroxy-6-methylphenyl)-8a-hydroxy-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide
PubChem CID155172112
Molecular FormulaC30H40N2O5
Molecular Weight508.66 g/mol
Exact Mass508.29
IUPAC NameN-[(4aR)-2-(cyclopropylmethyl)-4a-(2,3-dihydroxy-6-methylphenyl)-8a-hydroxy-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide
SMILESCc1ccc(O)c(O)c1[C@]12CCN(CC3CC3)C(C)C1(O)CCC(N(C)C(=O)C1CC1c1ccoc1)C2
InChIInChI=1S/C30H40N2O5/c1-18-4-7-25(33)27(34)26(18)29-11-12-32(16-20-5-6-20)19(2)30(29,36)10-8-22(15-29)31(3)28(35)24-14-23(24)21-9-13-37-17-21/h4,7,9,13,17,19-20,22-24,33-34,36H,5-6,8,10-12,14-16H2,1-3H3/t19?,22?,23?,24?,29-,30?/m1/s1
InChIKeyLXTKZGKKFJREQC-QEOCQVKSSA-N
XLogP4.29
TPSA97.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze N-[(4aR)-2-(cyclopropylmethyl)-4a-(2,3-dihydroxy-6-methylphenyl)-8a-hydroxy-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide 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 N-[(4aR)-2-(cyclopropylmethyl)-4a-(2,3-dihydroxy-6-methylphenyl)-8a-hydroxy-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide?
The IUPAC name of N-[(4aR)-2-(cyclopropylmethyl)-4a-(2,3-dihydroxy-6-methylphenyl)-8a-hydroxy-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide (CID 155172112) is N-[(4aR)-2-(cyclopropylmethyl)-4a-(2,3-dihydroxy-6-methylphenyl)-8a-hydroxy-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[(4aR)-2-(cyclopropylmethyl)-4a-(2,3-dihydroxy-6-methylphenyl)-8a-hydroxy-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-[(4aR)-2-(cyclopropylmethyl)-4a-(2,3-dihydroxy-6-methylphenyl)-8a-hydroxy-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide is Cc1ccc(O)c(O)c1[C@]12CCN(CC3CC3)C(C)C1(O)CCC(N(C)C(=O)C1CC1c1ccoc1)C2.
What is the InChIKey of N-[(4aR)-2-(cyclopropylmethyl)-4a-(2,3-dihydroxy-6-methylphenyl)-8a-hydroxy-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide?
The InChIKey is LXTKZGKKFJREQC-QEOCQVKSSA-N. The full InChI is InChI=1S/C30H40N2O5/c1-18-4-7-25(33)27(34)26(18)29-11-12-32(16-20-5-6-20)19(2)30(29,36)10-8-22(15-29)31(3)28(35)24-14-23(24)21-9-13-37-17-21/h4,7,9,13,17,19-20,22-24,33-34,36H,5-6,8,10-12,14-16H2,1-3H3/t19?,22?,23?,24?,29-,30?/m1/s1.
What are the key properties of N-[(4aR)-2-(cyclopropylmethyl)-4a-(2,3-dihydroxy-6-methylphenyl)-8a-hydroxy-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide?
N-[(4aR)-2-(cyclopropylmethyl)-4a-(2,3-dihydroxy-6-methylphenyl)-8a-hydroxy-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide has a molecular weight of 508.66 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR)-2-(cyclopropylmethyl)-4a-(2,3-dihydroxy-6-methylphenyl)-8a-hydroxy-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 155172112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).