(1R,2R,9S,17S)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one

C16H27N3O — CID 53320152

IUPAC(1R,2R,9S,17S)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
SMILESCNC1CC(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2C1
InChIInChI=1S/C16H27N3O/c1-17-12-8-14-13-5-3-7-18-6-2-4-11(16(13)18)10-19(14)15(20)9-12/h11-14,16-17H,2-10H2,1H3/t11-,12?,13+,14+,16-/m0/s1
InChIKeyUTZKFQDQSSFLMS-OCKFBLNNSA-N
MW277.41 g/mol
LogP1.07
Rot. Bonds1

About (1R,2R,9S,17S)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one

(1R,2R,9S,17S)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one (PubChem CID 53320152) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is (1R,2R,9S,17S)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one.

Molecular Properties

Compound Name(1R,2R,9S,17S)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
PubChem CID53320152
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name(1R,2R,9S,17S)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
SMILESCNC1CC(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2C1
InChIInChI=1S/C16H27N3O/c1-17-12-8-14-13-5-3-7-18-6-2-4-11(16(13)18)10-19(14)15(20)9-12/h11-14,16-17H,2-10H2,1H3/t11-,12?,13+,14+,16-/m0/s1
InChIKeyUTZKFQDQSSFLMS-OCKFBLNNSA-N
XLogP1.07
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione
CID 46212726
(2R,17R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
CID 5271983
(1R,2R,9R,17R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
CID 6350977
[(1R,2R,4S,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] piperidine-1-carbodithioate
CID 155525259
[(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] acetate
CID 53324127
(2R,9R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one
CID 5321390
(1S,2R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one
CID 176519862
(1R,9R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one
CID 122130813
(1R,9R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane
CID 134844763
(1S,2S,3R,9R,17S)-3-hydroxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one
CID 5318250
2-amino-N-[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl]benzamide
CID 146395359
(1R,2R,17S,25S)-10-methoxy-13-oxa-15,21-diazahexacyclo[15.7.1.02,15.05,14.07,12.021,25]pentacosa-5(14),7(12),8,10-tetraen-6-one
CID 155556068

Frequently Asked Questions

What is the IUPAC name of (1R,2R,9S,17S)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
The IUPAC name of (1R,2R,9S,17S)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one (CID 53320152) is (1R,2R,9S,17S)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one.
What is the SMILES notation for (1R,2R,9S,17S)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
The canonical SMILES for (1R,2R,9S,17S)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one is CNC1CC(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2C1.
What is the InChIKey of (1R,2R,9S,17S)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
The InChIKey is UTZKFQDQSSFLMS-OCKFBLNNSA-N. The full InChI is InChI=1S/C16H27N3O/c1-17-12-8-14-13-5-3-7-18-6-2-4-11(16(13)18)10-19(14)15(20)9-12/h11-14,16-17H,2-10H2,1H3/t11-,12?,13+,14+,16-/m0/s1.
What are the key properties of (1R,2R,9S,17S)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
(1R,2R,9S,17S)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one has a molecular weight of 277.41 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9S,17S)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one is sourced from PubChem (CID 53320152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).