N-[(1R,9R,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-5-nitro-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-yl]-1,1-diphenylmethanimine

C31H33N3O2 — CID 87444318

IUPACN-[(1R,9R,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-5-nitro-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-yl]-1,1-diphenylmethanimine
SMILESC[C@@H]1[C@H]2Cc3cc([N+](=O)[O-])c(N=C(c4ccccc4)c4ccccc4)cc3[C@]1(C)CCN2CC1CC1
InChIInChI=1S/C31H33N3O2/c1-21-28-17-25-18-29(34(35)36)27(19-26(25)31(21,2)15-16-33(28)20-22-13-14-22)32-30(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,18-19,21-22,28H,13-17,20H2,1-2H3/t21-,28-,31-/m1/s1
InChIKeyFXWWEKCQHZUVPF-RHJQVBDDSA-N
MW479.62 g/mol
LogP6.70
Rot. Bonds6

About N-[(1R,9R,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-5-nitro-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-yl]-1,1-diphenylmethanimine

N-[(1R,9R,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-5-nitro-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-yl]-1,1-diphenylmethanimine (PubChem CID 87444318) has the molecular formula C31H33N3O2 and a molecular weight of 479.62 g/mol. Its IUPAC name is N-[(1R,9R,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-5-nitro-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-yl]-1,1-diphenylmethanimine.

Molecular Properties

Compound NameN-[(1R,9R,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-5-nitro-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-yl]-1,1-diphenylmethanimine
PubChem CID87444318
Molecular FormulaC31H33N3O2
Molecular Weight479.62 g/mol
Exact Mass479.26
IUPAC NameN-[(1R,9R,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-5-nitro-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-yl]-1,1-diphenylmethanimine
SMILESC[C@@H]1[C@H]2Cc3cc([N+](=O)[O-])c(N=C(c4ccccc4)c4ccccc4)cc3[C@]1(C)CCN2CC1CC1
InChIInChI=1S/C31H33N3O2/c1-21-28-17-25-18-29(34(35)36)27(19-26(25)31(21,2)15-16-33(28)20-22-13-14-22)32-30(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,18-19,21-22,28H,13-17,20H2,1-2H3/t21-,28-,31-/m1/s1
InChIKeyFXWWEKCQHZUVPF-RHJQVBDDSA-N
XLogP6.70
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,9R,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-5-nitro-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-yl]-1,1-diphenylmethanimine?
The IUPAC name of N-[(1R,9R,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-5-nitro-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-yl]-1,1-diphenylmethanimine (CID 87444318) is N-[(1R,9R,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-5-nitro-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-yl]-1,1-diphenylmethanimine.
What is the SMILES notation for N-[(1R,9R,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-5-nitro-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-yl]-1,1-diphenylmethanimine?
The canonical SMILES for N-[(1R,9R,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-5-nitro-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-yl]-1,1-diphenylmethanimine is C[C@@H]1[C@H]2Cc3cc([N+](=O)[O-])c(N=C(c4ccccc4)c4ccccc4)cc3[C@]1(C)CCN2CC1CC1.
What is the InChIKey of N-[(1R,9R,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-5-nitro-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-yl]-1,1-diphenylmethanimine?
The InChIKey is FXWWEKCQHZUVPF-RHJQVBDDSA-N. The full InChI is InChI=1S/C31H33N3O2/c1-21-28-17-25-18-29(34(35)36)27(19-26(25)31(21,2)15-16-33(28)20-22-13-14-22)32-30(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,18-19,21-22,28H,13-17,20H2,1-2H3/t21-,28-,31-/m1/s1.
What are the key properties of N-[(1R,9R,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-5-nitro-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-yl]-1,1-diphenylmethanimine?
N-[(1R,9R,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-5-nitro-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-yl]-1,1-diphenylmethanimine has a molecular weight of 479.62 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,9R,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-5-nitro-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-yl]-1,1-diphenylmethanimine is sourced from PubChem (CID 87444318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).