N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]naphthalene-1-carboxamide;acetic acid

C25H32N2O4 — CID 172911117

IUPACN-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]naphthalene-1-carboxamide;acetic acid
SMILESCC(=O)O.O=C(N[C@H]1C[C@H]2CNC[C@H]2C[C@@H]1OCC1CC1)c1cccc2ccccc12
InChIInChI=1S/C23H28N2O2.C2H4O2/c26-23(20-7-3-5-16-4-1-2-6-19(16)20)25-21-10-17-12-24-13-18(17)11-22(21)27-14-15-8-9-15;1-2(3)4/h1-7,15,17-18,21-22,24H,8-14H2,(H,25,26);1H3,(H,3,4)/t17-,18+,21-,22-;/m0./s1
InChIKeyUKWCDZIXJDQZIO-JCTKMMRJSA-N
MW424.54 g/mol
LogP3.45
Rot. Bonds5

About N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]naphthalene-1-carboxamide;acetic acid

N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]naphthalene-1-carboxamide;acetic acid (PubChem CID 172911117) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]naphthalene-1-carboxamide;acetic acid.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]naphthalene-1-carboxamide;acetic acid
PubChem CID172911117
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC NameN-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]naphthalene-1-carboxamide;acetic acid
SMILESCC(=O)O.O=C(N[C@H]1C[C@H]2CNC[C@H]2C[C@@H]1OCC1CC1)c1cccc2ccccc12
InChIInChI=1S/C23H28N2O2.C2H4O2/c26-23(20-7-3-5-16-4-1-2-6-19(16)20)25-21-10-17-12-24-13-18(17)11-22(21)27-14-15-8-9-15;1-2(3)4/h1-7,15,17-18,21-22,24H,8-14H2,(H,25,26);1H3,(H,3,4)/t17-,18+,21-,22-;/m0./s1
InChIKeyUKWCDZIXJDQZIO-JCTKMMRJSA-N
XLogP3.45
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]naphthalene-1-carboxamide;acetic acid with MolForge

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Related Compounds

N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 172660427
2-[(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-[(2,3-difluorobenzoyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid
CID 172666458
N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethoxybenzamide;hydrochloride
CID 172910364
N-(2-aminocyclopropyl)naphthalene-1-carboxamide
CID 43593836
N-[(3S)-pyrrolidin-3-yl]naphthalene-1-carboxamide
CID 79689471
N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(4-methyl-2-pyridinyl)acetamide;dihydrochloride
CID 172911591
N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 172666433
N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-oxo-3H-quinazoline-2-carboxamide
CID 172671264
N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-4-naphthalen-1-yl-4-oxobutanamide
CID 91785665
N-(2-amino-4-ethoxycyclobutyl)naphthalene-1-carboxamide
CID 66194914
N-[(3-chlorocyclopentyl)methyl]naphthalene-1-carboxamide
CID 106126223
N-[(3R,4S)-4-[2-(dimethylamino)-2-oxoethoxy]oxan-3-yl]naphthalene-1-carboxamide
CID 91767911

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]naphthalene-1-carboxamide;acetic acid?
The IUPAC name of N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]naphthalene-1-carboxamide;acetic acid (CID 172911117) is N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]naphthalene-1-carboxamide;acetic acid.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]naphthalene-1-carboxamide;acetic acid?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]naphthalene-1-carboxamide;acetic acid is CC(=O)O.O=C(N[C@H]1C[C@H]2CNC[C@H]2C[C@@H]1OCC1CC1)c1cccc2ccccc12.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]naphthalene-1-carboxamide;acetic acid?
The InChIKey is UKWCDZIXJDQZIO-JCTKMMRJSA-N. The full InChI is InChI=1S/C23H28N2O2.C2H4O2/c26-23(20-7-3-5-16-4-1-2-6-19(16)20)25-21-10-17-12-24-13-18(17)11-22(21)27-14-15-8-9-15;1-2(3)4/h1-7,15,17-18,21-22,24H,8-14H2,(H,25,26);1H3,(H,3,4)/t17-,18+,21-,22-;/m0./s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]naphthalene-1-carboxamide;acetic acid?
N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]naphthalene-1-carboxamide;acetic acid has a molecular weight of 424.54 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]naphthalene-1-carboxamide;acetic acid is sourced from PubChem (CID 172911117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).