(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

C27H35N3O2 — CID 130400407

IUPAC(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
SMILESC[C@H]1C2C(=O)c3ccc(Nc4ccc(NCCCO)cc4)cc3[C@]1(C)CCN2CC1CC1
InChIInChI=1S/C27H35N3O2/c1-18-25-26(32)23-11-10-22(29-21-8-6-20(7-9-21)28-13-3-15-31)16-24(23)27(18,2)12-14-30(25)17-19-4-5-19/h6-11,16,18-19,25,28-29,31H,3-5,12-15,17H2,1-2H3/t18-,25?,27+/m0/s1
InChIKeyCCOAFTFGJDOOSX-HDTKTDLCSA-N
MW433.60 g/mol
LogP4.80
Rot. Bonds8

About (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

(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 (PubChem CID 130400407) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130400407
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Name(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
SMILESC[C@H]1C2C(=O)c3ccc(Nc4ccc(NCCCO)cc4)cc3[C@]1(C)CCN2CC1CC1
InChIInChI=1S/C27H35N3O2/c1-18-25-26(32)23-11-10-22(29-21-8-6-20(7-9-21)28-13-3-15-31)16-24(23)27(18,2)12-14-30(25)17-19-4-5-19/h6-11,16,18-19,25,28-29,31H,3-5,12-15,17H2,1-2H3/t18-,25?,27+/m0/s1
InChIKeyCCOAFTFGJDOOSX-HDTKTDLCSA-N
XLogP4.80
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
(1S,13R)-4-amino-10-(cyclopropylmethyl)-1-ethyl-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 11779453
3-Benzylamino-10-keto-N-cyclobutylmethylmorphinan
CID 11327829
N-[(1S,13R)-10-(cyclopropylmethyl)-1-ethyl-13-methyl-8-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]formamide
CID 44300209
N-[(1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]benzamide
CID 44300211
(1S,13R)-4-anilino-10-(cyclopropylmethyl)-1-ethyl-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 44380994
N-[10-(cyclopropylmethyl)-1-ethyl-13-methyl-8-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]formamide
CID 74986629
(1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-4-[4-[2-[2-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]anilino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 133081432
(1R,9S,13R)-10-(cyclopropylmethyl)-4-(1,3-dihydroxypropan-2-ylamino)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 118123720
(1R,9S,13R)-10-(cyclopropylmethyl)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 118123767
(1R,13R)-10-(cyclopropylmethyl)-4-[4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 126493026
(1S,9S,13R)-10-(cyclopropylmethyl)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 130396054

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1C2C(=O)c3ccc(Nc4ccc(NCCCO)cc4)cc3[C@]1(C)CCN2CC1CC1.
What is the InChIKey of (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?
The InChIKey is CCOAFTFGJDOOSX-HDTKTDLCSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-18-25-26(32)23-11-10-22(29-21-8-6-20(7-9-21)28-13-3-15-31)16-24(23)27(18,2)12-14-30(25)17-19-4-5-19/h6-11,16,18-19,25,28-29,31H,3-5,12-15,17H2,1-2H3/t18-,25?,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 433.60 g/mol, XLogP of 4.80, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130400407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).