(1S,9S,14R)-4-(benzylamino)-10-(cyclopropylmethyl)-1,14-dimethyl-10-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-8-one

C26H32N2O — CID 130396055

IUPAC(1S,9S,14R)-4-(benzylamino)-10-(cyclopropylmethyl)-1,14-dimethyl-10-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-8-one
SMILESC[C@H]1[C@H]2C(=O)c3ccc(NCc4ccccc4)cc3[C@@]1(C)CCCN2CC1CC1
InChIInChI=1S/C26H32N2O/c1-18-24-25(29)22-12-11-21(27-16-19-7-4-3-5-8-19)15-23(22)26(18,2)13-6-14-28(24)17-20-9-10-20/h3-5,7-8,11-12,15,18,20,24,27H,6,9-10,13-14,16-17H2,1-2H3/t18-,24-,26-/m0/s1
InChIKeyOYSRBNIMQNLAAU-SQOVJYTMSA-N
MW388.56 g/mol
LogP5.26
Rot. Bonds5

About (1S,9S,14R)-4-(benzylamino)-10-(cyclopropylmethyl)-1,14-dimethyl-10-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-8-one

(1S,9S,14R)-4-(benzylamino)-10-(cyclopropylmethyl)-1,14-dimethyl-10-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-8-one (PubChem CID 130396055) has the molecular formula C26H32N2O and a molecular weight of 388.56 g/mol. Its IUPAC name is (1S,9S,14R)-4-(benzylamino)-10-(cyclopropylmethyl)-1,14-dimethyl-10-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-8-one.

Molecular Properties

Compound Name(1S,9S,14R)-4-(benzylamino)-10-(cyclopropylmethyl)-1,14-dimethyl-10-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-8-one
PubChem CID130396055
Molecular FormulaC26H32N2O
Molecular Weight388.56 g/mol
Exact Mass388.25
IUPAC Name(1S,9S,14R)-4-(benzylamino)-10-(cyclopropylmethyl)-1,14-dimethyl-10-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-8-one
SMILESC[C@H]1[C@H]2C(=O)c3ccc(NCc4ccccc4)cc3[C@@]1(C)CCCN2CC1CC1
InChIInChI=1S/C26H32N2O/c1-18-24-25(29)22-12-11-21(27-16-19-7-4-3-5-8-19)15-23(22)26(18,2)13-6-14-28(24)17-20-9-10-20/h3-5,7-8,11-12,15,18,20,24,27H,6,9-10,13-14,16-17H2,1-2H3/t18-,24-,26-/m0/s1
InChIKeyOYSRBNIMQNLAAU-SQOVJYTMSA-N
XLogP5.26
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.56
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,9S,14R)-4-(benzylamino)-10-(cyclopropylmethyl)-1,14-dimethyl-10-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-8-one with MolForge

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Related Compounds

(1S,13R)-4-amino-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 10334091
(1R,13R)-10-(cyclopropylmethyl)-4-[4-(3-hydroxypropylamino)anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 130400407
(1S,9S)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 71167643
(1R,9R,13S)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 50909104
(1R,9S,13R)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one;hydrochloride
CID 3054740
(1R,9S,13R)-4-(benzhydrylideneamino)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 11826463
(1R,13R)-10-(cyclopropylmethyl)-4-[4-(2-hydroxyethoxy)anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 130400437
(1R,13R)-10-(cyclopropylmethyl)-4-isocyano-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 140767726
(1R,13R)-10-(cyclopropylmethyl)-4-[2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propyl]anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 147837100
(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
(1R,13R)-10-(cyclopropylmethyl)-4-[4-(4-methoxybutan-2-yloxy)anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 146975059
(1S,9S,13R)-10-(cyclopropylmethyl)-4-hydroxy-5-(methoxymethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 130400397

Frequently Asked Questions

What is the IUPAC name of (1S,9S,14R)-4-(benzylamino)-10-(cyclopropylmethyl)-1,14-dimethyl-10-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-8-one?
The IUPAC name of (1S,9S,14R)-4-(benzylamino)-10-(cyclopropylmethyl)-1,14-dimethyl-10-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-8-one (CID 130396055) is (1S,9S,14R)-4-(benzylamino)-10-(cyclopropylmethyl)-1,14-dimethyl-10-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-8-one.
What is the SMILES notation for (1S,9S,14R)-4-(benzylamino)-10-(cyclopropylmethyl)-1,14-dimethyl-10-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-8-one?
The canonical SMILES for (1S,9S,14R)-4-(benzylamino)-10-(cyclopropylmethyl)-1,14-dimethyl-10-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-8-one is C[C@H]1[C@H]2C(=O)c3ccc(NCc4ccccc4)cc3[C@@]1(C)CCCN2CC1CC1.
What is the InChIKey of (1S,9S,14R)-4-(benzylamino)-10-(cyclopropylmethyl)-1,14-dimethyl-10-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-8-one?
The InChIKey is OYSRBNIMQNLAAU-SQOVJYTMSA-N. The full InChI is InChI=1S/C26H32N2O/c1-18-24-25(29)22-12-11-21(27-16-19-7-4-3-5-8-19)15-23(22)26(18,2)13-6-14-28(24)17-20-9-10-20/h3-5,7-8,11-12,15,18,20,24,27H,6,9-10,13-14,16-17H2,1-2H3/t18-,24-,26-/m0/s1.
What are the key properties of (1S,9S,14R)-4-(benzylamino)-10-(cyclopropylmethyl)-1,14-dimethyl-10-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-8-one?
(1S,9S,14R)-4-(benzylamino)-10-(cyclopropylmethyl)-1,14-dimethyl-10-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-8-one has a molecular weight of 388.56 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,14R)-4-(benzylamino)-10-(cyclopropylmethyl)-1,14-dimethyl-10-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-8-one is sourced from PubChem (CID 130396055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).