(1S,9R,10R)-4-amino-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one

C21H28N2O — CID 15974132

IUPAC(1S,9R,10R)-4-amino-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
SMILESNc1ccc2c(c1)[C@]13CCCC[C@H]1[C@H](C2=O)N(CC1CCC1)CC3
InChIInChI=1S/C21H28N2O/c22-15-7-8-16-18(12-15)21-9-2-1-6-17(21)19(20(16)24)23(11-10-21)13-14-4-3-5-14/h7-8,12,14,17,19H,1-6,9-11,13,22H2/t17-,19+,21-/m0/s1
InChIKeyRWOONUDEZVLRNB-DSKINZAPSA-N
MW324.47 g/mol
LogP3.77
Rot. Bonds2

About (1S,9R,10R)-4-amino-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one

(1S,9R,10R)-4-amino-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one (PubChem CID 15974132) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is (1S,9R,10R)-4-amino-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one.

Molecular Properties

Compound Name(1S,9R,10R)-4-amino-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
PubChem CID15974132
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name(1S,9R,10R)-4-amino-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
SMILESNc1ccc2c(c1)[C@]13CCCC[C@H]1[C@H](C2=O)N(CC1CCC1)CC3
InChIInChI=1S/C21H28N2O/c22-15-7-8-16-18(12-15)21-9-2-1-6-17(21)19(20(16)24)23(11-10-21)13-14-4-3-5-14/h7-8,12,14,17,19H,1-6,9-11,13,22H2/t17-,19+,21-/m0/s1
InChIKeyRWOONUDEZVLRNB-DSKINZAPSA-N
XLogP3.77
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(1S,9R,10R)-17-(cyclobutylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
CID 15977465
18-(cyclobutylmethyl)-4-hydroxy-18-azatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-8-one
CID 142899715
(1R,9S,10R)-4-(cyclobutylmethoxy)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
CID 11153600
(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,9S,10R)-4-hydroxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
CID 127025528
(1R,9R,10R)-4-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
CID 21457301
(1R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 10427272
3-[(1R,4aR,8aR)-2-(cyclopropylmethyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]-4-methylbenzamide
CID 146226382
(1R,9R,10R)-17-(3-fluoropropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
CID 51356859
(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
(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,10R)-17-(cyclobutylmethyl)-N-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
CID 44627903

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R)-4-amino-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one?
The IUPAC name of (1S,9R,10R)-4-amino-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one (CID 15974132) is (1S,9R,10R)-4-amino-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one.
What is the SMILES notation for (1S,9R,10R)-4-amino-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one?
The canonical SMILES for (1S,9R,10R)-4-amino-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one is Nc1ccc2c(c1)[C@]13CCCC[C@H]1[C@H](C2=O)N(CC1CCC1)CC3.
What is the InChIKey of (1S,9R,10R)-4-amino-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one?
The InChIKey is RWOONUDEZVLRNB-DSKINZAPSA-N. The full InChI is InChI=1S/C21H28N2O/c22-15-7-8-16-18(12-15)21-9-2-1-6-17(21)19(20(16)24)23(11-10-21)13-14-4-3-5-14/h7-8,12,14,17,19H,1-6,9-11,13,22H2/t17-,19+,21-/m0/s1.
What are the key properties of (1S,9R,10R)-4-amino-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one?
(1S,9R,10R)-4-amino-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one has a molecular weight of 324.47 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R)-4-amino-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one is sourced from PubChem (CID 15974132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).