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

C32H34N2O5 — CID 56951492

IUPACN-[(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
SMILESCOc1ccc2cc(C(=O)N[C@@H]3CC[C@@]4(O)C5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)ccc2c1
InChIInChI=1S/C32H34N2O5/c1-38-23-8-6-19-14-22(5-4-20(19)15-23)30(36)33-24-10-11-32(37)26-16-21-7-9-25(35)28-27(21)31(32,29(24)39-28)12-13-34(26)17-18-2-3-18/h4-9,14-15,18,24,26,29,35,37H,2-3,10-13,16-17H2,1H3,(H,33,36)/t24-,26?,29+,31+,32-/m1/s1
InChIKeyPTSRONBSHBKIEY-GNIWGSFBSA-N
MW526.63 g/mol
LogP3.92
Rot. Bonds5

About 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

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 (PubChem CID 56951492) has the molecular formula C32H34N2O5 and a molecular weight of 526.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID56951492
Molecular FormulaC32H34N2O5
Molecular Weight526.63 g/mol
Exact Mass526.25
IUPAC NameN-[(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
SMILESCOc1ccc2cc(C(=O)N[C@@H]3CC[C@@]4(O)C5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)ccc2c1
InChIInChI=1S/C32H34N2O5/c1-38-23-8-6-19-14-22(5-4-20(19)15-23)30(36)33-24-10-11-32(37)26-16-21-7-9-25(35)28-27(21)31(32,29(24)39-28)12-13-34(26)17-18-2-3-18/h4-9,14-15,18,24,26,29,35,37H,2-3,10-13,16-17H2,1H3,(H,33,36)/t24-,26?,29+,31+,32-/m1/s1
InChIKeyPTSRONBSHBKIEY-GNIWGSFBSA-N
XLogP3.92
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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-[(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]-2-methoxypyridine-4-carboxamide
CID 154594333
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)-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]furan-3-carboxamide
CID 166625554
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
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-[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
methyl (E)-4-[[(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]amino]-4-oxobut-2-enoate
CID 6540720
methyl (E)-4-[[(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]amino]-4-oxobut-2-enoate
CID 10343946
methyl (E)-4-[[(7S,7aS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-oxobut-2-enoate
CID 6439645

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2cc(C(=O)N[C@@H]3CC[C@@]4(O)C5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)ccc2c1.
What is the InChIKey of 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?
The InChIKey is PTSRONBSHBKIEY-GNIWGSFBSA-N. The full InChI is InChI=1S/C32H34N2O5/c1-38-23-8-6-19-14-22(5-4-20(19)15-23)30(36)33-24-10-11-32(37)26-16-21-7-9-25(35)28-27(21)31(32,29(24)39-28)12-13-34(26)17-18-2-3-18/h4-9,14-15,18,24,26,29,35,37H,2-3,10-13,16-17H2,1H3,(H,33,36)/t24-,26?,29+,31+,32-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 526.63 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56951492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).