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]naphthalene-2-carboxamide;hydrochloride

C31H33ClN2O4 — CID 25233257

IUPACN-[(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]naphthalene-2-carboxamide;hydrochloride
SMILESCl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccccc2c1
InChIInChI=1S/C31H32N2O4.ClH/c34-24-10-9-21-16-25-31(36)12-11-23(32-29(35)22-8-7-19-3-1-2-4-20(19)15-22)28-30(31,26(21)27(24)37-28)13-14-33(25)17-18-5-6-18;/h1-4,7-10,15,18,23,25,28,34,36H,5-6,11-14,16-17H2,(H,32,35);1H/t23-,25+,28-,30-,31+;/m0./s1
InChIKeyWNJRKXPICFHNDZ-DZIJJZSMSA-N
MW533.07 g/mol
LogP4.33
Rot. Bonds4

About 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]naphthalene-2-carboxamide;hydrochloride

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]naphthalene-2-carboxamide;hydrochloride (PubChem CID 25233257) has the molecular formula C31H33ClN2O4 and a molecular weight of 533.07 g/mol. Its IUPAC name is 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]naphthalene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(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]naphthalene-2-carboxamide;hydrochloride
PubChem CID25233257
Molecular FormulaC31H33ClN2O4
Molecular Weight533.07 g/mol
Exact Mass532.21
IUPAC NameN-[(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]naphthalene-2-carboxamide;hydrochloride
SMILESCl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccccc2c1
InChIInChI=1S/C31H32N2O4.ClH/c34-24-10-9-21-16-25-31(36)12-11-23(32-29(35)22-8-7-19-3-1-2-4-20(19)15-22)28-30(31,26(21)27(24)37-28)13-14-33(25)17-18-5-6-18;/h1-4,7-10,15,18,23,25,28,34,36H,5-6,11-14,16-17H2,(H,32,35);1H/t23-,25+,28-,30-,31+;/m0./s1
InChIKeyWNJRKXPICFHNDZ-DZIJJZSMSA-N
XLogP4.33
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.07
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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]naphthalene-2-carboxamide;hydrochloride with MolForge

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Related Compounds

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]-6-methoxynaphthalene-2-carboxamide
CID 56951492
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
N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-chlorobenzamide;hydrochloride
CID 44609698
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]isoquinoline-3-carboxamide;dihydrochloride
CID 25232914
4-chloro-N-[3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]benzamide
CID 57340760
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,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-cyanobenzamide
CID 44609210
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,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-[3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-nitrobenzamide
CID 57340768
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]thiophene-2-carboxamide;hydrochloride
CID 166626506

Frequently Asked Questions

What is the IUPAC name of 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]naphthalene-2-carboxamide;hydrochloride?
The IUPAC name of 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]naphthalene-2-carboxamide;hydrochloride (CID 25233257) is 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]naphthalene-2-carboxamide;hydrochloride.
What is the SMILES notation for 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]naphthalene-2-carboxamide;hydrochloride?
The canonical SMILES for 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]naphthalene-2-carboxamide;hydrochloride is Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccccc2c1.
What is the InChIKey of 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]naphthalene-2-carboxamide;hydrochloride?
The InChIKey is WNJRKXPICFHNDZ-DZIJJZSMSA-N. The full InChI is InChI=1S/C31H32N2O4.ClH/c34-24-10-9-21-16-25-31(36)12-11-23(32-29(35)22-8-7-19-3-1-2-4-20(19)15-22)28-30(31,26(21)27(24)37-28)13-14-33(25)17-18-5-6-18;/h1-4,7-10,15,18,23,25,28,34,36H,5-6,11-14,16-17H2,(H,32,35);1H/t23-,25+,28-,30-,31+;/m0./s1.
What are the key properties of 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]naphthalene-2-carboxamide;hydrochloride?
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]naphthalene-2-carboxamide;hydrochloride has a molecular weight of 533.07 g/mol, XLogP of 4.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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]naphthalene-2-carboxamide;hydrochloride is sourced from PubChem (CID 25233257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).