(2R,10S,11S,15S)-14-(4-chloro-3-pyridinyl)-2,15-dimethyl-6-azatetracyclo[8.7.0.02,6.011,15]heptadec-13-en-7-one

C23H29ClN2O — CID 53312258

IUPAC(2R,10S,11S,15S)-14-(4-chloro-3-pyridinyl)-2,15-dimethyl-6-azatetracyclo[8.7.0.02,6.011,15]heptadec-13-en-7-one
SMILESC[C@]12CCC3[C@@H](CCC(=O)N4CCC[C@]34C)[C@@H]1CC=C2c1cnccc1Cl
InChIInChI=1S/C23H29ClN2O/c1-22-11-8-19-15(4-7-21(27)26-13-3-10-23(19,26)2)17(22)5-6-18(22)16-14-25-12-9-20(16)24/h6,9,12,14-15,17,19H,3-5,7-8,10-11,13H2,1-2H3/t15-,17-,19?,22-,23+/m0/s1
InChIKeyJLQPHVFZQWGFMT-RRRSCKBTSA-N
MW384.95 g/mol
LogP5.35
Rot. Bonds1

About (2R,10S,11S,15S)-14-(4-chloro-3-pyridinyl)-2,15-dimethyl-6-azatetracyclo[8.7.0.02,6.011,15]heptadec-13-en-7-one

(2R,10S,11S,15S)-14-(4-chloro-3-pyridinyl)-2,15-dimethyl-6-azatetracyclo[8.7.0.02,6.011,15]heptadec-13-en-7-one (PubChem CID 53312258) has the molecular formula C23H29ClN2O and a molecular weight of 384.95 g/mol. Its IUPAC name is (2R,10S,11S,15S)-14-(4-chloro-3-pyridinyl)-2,15-dimethyl-6-azatetracyclo[8.7.0.02,6.011,15]heptadec-13-en-7-one.

Molecular Properties

Compound Name(2R,10S,11S,15S)-14-(4-chloro-3-pyridinyl)-2,15-dimethyl-6-azatetracyclo[8.7.0.02,6.011,15]heptadec-13-en-7-one
PubChem CID53312258
Molecular FormulaC23H29ClN2O
Molecular Weight384.95 g/mol
Exact Mass384.20
IUPAC Name(2R,10S,11S,15S)-14-(4-chloro-3-pyridinyl)-2,15-dimethyl-6-azatetracyclo[8.7.0.02,6.011,15]heptadec-13-en-7-one
SMILESC[C@]12CCC3[C@@H](CCC(=O)N4CCC[C@]34C)[C@@H]1CC=C2c1cnccc1Cl
InChIInChI=1S/C23H29ClN2O/c1-22-11-8-19-15(4-7-21(27)26-13-3-10-23(19,26)2)17(22)5-6-18(22)16-14-25-12-9-20(16)24/h6,9,12,14-15,17,19H,3-5,7-8,10-11,13H2,1-2H3/t15-,17-,19?,22-,23+/m0/s1
InChIKeyJLQPHVFZQWGFMT-RRRSCKBTSA-N
XLogP5.35
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.95
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2R,10S,11S,15S)-14-(4-chloro-3-pyridinyl)-2,15-dimethyl-6-azatetracyclo[8.7.0.02,6.011,15]heptadec-13-en-7-one with MolForge

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Related Compounds

(3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-6-cyclopropyl-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
CID 46202698
2,16-dimethyl-15-pyridin-3-yl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene-5,7-dione
CID 76533427
(2R,11S,12S,16S)-15-(5-ethenyl-3-pyridinyl)-2,16-dimethyl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-7-one
CID 57386693
(2R,11S,12S,16S)-2,16-dimethyl-15-(5-propoxy-3-pyridinyl)-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-7-one
CID 57386691
(3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-(4-methyl-3-pyridinyl)-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
CID 46205598
(2R,11S,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene
CID 57386694
(3aS,3bS,9aR,9bS,11aS)-6-cyclopropyl-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
CID 46202699
(3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3,3a,3b,4,5,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one
CID 46203653
(3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3,3a,3b,4,6,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one
CID 91145732
(2R,11S,12S,16S)-2,16-dimethyl-15-(5-methyl-3-pyridinyl)-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene;(2R,11S,12S,16S)-2,16-dimethyl-15-(5-propoxy-3-pyridinyl)-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-7-one;(2R,11S,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene;(2R,11S,12S,16S)-15-(5-ethenyl-3-pyridinyl)-2,16-dimethyl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-7-one
CID 159303789
9a,11a-dimethyl-1-pyridin-3-yl-3a,3b,4,5,5a,8,9,9b,10,11-decahydro-3H-indeno[5,4-f]chromen-7-one
CID 76732019
(3aS,3bS,9aR,9bS,11aS)-6-ethyl-9a,11a-dimethyl-1-pyridin-4-yl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
CID 68794181

Frequently Asked Questions

What is the IUPAC name of (2R,10S,11S,15S)-14-(4-chloro-3-pyridinyl)-2,15-dimethyl-6-azatetracyclo[8.7.0.02,6.011,15]heptadec-13-en-7-one?
The IUPAC name of (2R,10S,11S,15S)-14-(4-chloro-3-pyridinyl)-2,15-dimethyl-6-azatetracyclo[8.7.0.02,6.011,15]heptadec-13-en-7-one (CID 53312258) is (2R,10S,11S,15S)-14-(4-chloro-3-pyridinyl)-2,15-dimethyl-6-azatetracyclo[8.7.0.02,6.011,15]heptadec-13-en-7-one.
What is the SMILES notation for (2R,10S,11S,15S)-14-(4-chloro-3-pyridinyl)-2,15-dimethyl-6-azatetracyclo[8.7.0.02,6.011,15]heptadec-13-en-7-one?
The canonical SMILES for (2R,10S,11S,15S)-14-(4-chloro-3-pyridinyl)-2,15-dimethyl-6-azatetracyclo[8.7.0.02,6.011,15]heptadec-13-en-7-one is C[C@]12CCC3[C@@H](CCC(=O)N4CCC[C@]34C)[C@@H]1CC=C2c1cnccc1Cl.
What is the InChIKey of (2R,10S,11S,15S)-14-(4-chloro-3-pyridinyl)-2,15-dimethyl-6-azatetracyclo[8.7.0.02,6.011,15]heptadec-13-en-7-one?
The InChIKey is JLQPHVFZQWGFMT-RRRSCKBTSA-N. The full InChI is InChI=1S/C23H29ClN2O/c1-22-11-8-19-15(4-7-21(27)26-13-3-10-23(19,26)2)17(22)5-6-18(22)16-14-25-12-9-20(16)24/h6,9,12,14-15,17,19H,3-5,7-8,10-11,13H2,1-2H3/t15-,17-,19?,22-,23+/m0/s1.
What are the key properties of (2R,10S,11S,15S)-14-(4-chloro-3-pyridinyl)-2,15-dimethyl-6-azatetracyclo[8.7.0.02,6.011,15]heptadec-13-en-7-one?
(2R,10S,11S,15S)-14-(4-chloro-3-pyridinyl)-2,15-dimethyl-6-azatetracyclo[8.7.0.02,6.011,15]heptadec-13-en-7-one has a molecular weight of 384.95 g/mol, XLogP of 5.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,10S,11S,15S)-14-(4-chloro-3-pyridinyl)-2,15-dimethyl-6-azatetracyclo[8.7.0.02,6.011,15]heptadec-13-en-7-one is sourced from PubChem (CID 53312258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).