(1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide

C31H40N4O — CID 139326276

IUPAC(1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
SMILESC=NN/C=C(\C)c1ccc(CCNC(=O)c2ccc3c(c2)[C@@]2(C)CCN(CC4CC4)C(C3)[C@@H]2C)cc1
InChIInChI=1S/C31H40N4O/c1-21(19-34-32-4)25-9-7-23(8-10-25)13-15-33-30(36)27-12-11-26-18-29-22(2)31(3,28(26)17-27)14-16-35(29)20-24-5-6-24/h7-12,17,19,22,24,29,34H,4-6,13-16,18,20H2,1-3H3,(H,33,36)/b21-19+/t22-,29?,31-/m0/s1
InChIKeyOTNSCIFVLFCGBA-DLLNXPCDSA-N
MW484.69 g/mol
LogP5.16
Rot. Bonds9

About (1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide

(1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide (PubChem CID 139326276) has the molecular formula C31H40N4O and a molecular weight of 484.69 g/mol. Its IUPAC name is (1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide.

Molecular Properties

Compound Name(1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
PubChem CID139326276
Molecular FormulaC31H40N4O
Molecular Weight484.69 g/mol
Exact Mass484.32
IUPAC Name(1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
SMILESC=NN/C=C(\C)c1ccc(CCNC(=O)c2ccc3c(c2)[C@@]2(C)CCN(CC4CC4)C(C3)[C@@H]2C)cc1
InChIInChI=1S/C31H40N4O/c1-21(19-34-32-4)25-9-7-23(8-10-25)13-15-33-30(36)27-12-11-26-18-29-22(2)31(3,28(26)17-27)14-16-35(29)20-24-5-6-24/h7-12,17,19,22,24,29,34H,4-6,13-16,18,20H2,1-3H3,(H,33,36)/b21-19+/t22-,29?,31-/m0/s1
InChIKeyOTNSCIFVLFCGBA-DLLNXPCDSA-N
XLogP5.16
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.69
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide with MolForge

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Related Compounds

(1S,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(1H-pyrrol-3-yl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 130287805
(1R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(2H-pyrrol-4-yl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 157309645
10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(3-propan-2-yloxyphenyl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 58443230
(1R,9R,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(2-phenylphenyl)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 67415236
(1S,9S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid
CID 101103736
(1S,9S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(5-phenyl-2-pyridinyl)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 71579829
10-butyl-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 123192548
(1S,9S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine
CID 101000893
N-[(1R,9R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]benzamide
CID 101334599
(1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 23986637
(1R,9R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine
CID 25087623
(1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide;(1R,9R,13R)-1,13-dimethyl-10-[[(2S)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 157412922

Frequently Asked Questions

What is the IUPAC name of (1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
The IUPAC name of (1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide (CID 139326276) is (1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide.
What is the SMILES notation for (1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
The canonical SMILES for (1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide is C=NN/C=C(\C)c1ccc(CCNC(=O)c2ccc3c(c2)[C@@]2(C)CCN(CC4CC4)C(C3)[C@@H]2C)cc1.
What is the InChIKey of (1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
The InChIKey is OTNSCIFVLFCGBA-DLLNXPCDSA-N. The full InChI is InChI=1S/C31H40N4O/c1-21(19-34-32-4)25-9-7-23(8-10-25)13-15-33-30(36)27-12-11-26-18-29-22(2)31(3,28(26)17-27)14-16-35(29)20-24-5-6-24/h7-12,17,19,22,24,29,34H,4-6,13-16,18,20H2,1-3H3,(H,33,36)/b21-19+/t22-,29?,31-/m0/s1.
What are the key properties of (1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
(1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide has a molecular weight of 484.69 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide is sourced from PubChem (CID 139326276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).