(1S,2R,13S,14S,17S,18S)-N-(4-chloro-3-pyridinyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide

C26H31ClN4O — CID 11698121

IUPAC(1S,2R,13S,14S,17S,18S)-N-(4-chloro-3-pyridinyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide
SMILESC[C@]12CC[C@H]3[C@@H](CCC4n5ccnc5C=C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1cnccc1Cl
InChIInChI=1S/C26H31ClN4O/c1-25-10-7-18-16(3-6-22-26(18,2)11-8-23-29-13-14-31(22)23)17(25)4-5-19(25)24(32)30-21-15-28-12-9-20(21)27/h8-9,11-19,22H,3-7,10H2,1-2H3,(H,30,32)/t16-,17-,18-,19+,22?,25-,26+/m0/s1
InChIKeySFCCYGIQMUZBEJ-HKMSHJQRSA-N
MW451.01 g/mol
LogP6.00
Rot. Bonds2

About (1S,2R,13S,14S,17S,18S)-N-(4-chloro-3-pyridinyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide

(1S,2R,13S,14S,17S,18S)-N-(4-chloro-3-pyridinyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide (PubChem CID 11698121) has the molecular formula C26H31ClN4O and a molecular weight of 451.01 g/mol. Its IUPAC name is (1S,2R,13S,14S,17S,18S)-N-(4-chloro-3-pyridinyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide.

Molecular Properties

Compound Name(1S,2R,13S,14S,17S,18S)-N-(4-chloro-3-pyridinyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide
PubChem CID11698121
Molecular FormulaC26H31ClN4O
Molecular Weight451.01 g/mol
Exact Mass450.22
IUPAC Name(1S,2R,13S,14S,17S,18S)-N-(4-chloro-3-pyridinyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide
SMILESC[C@]12CC[C@H]3[C@@H](CCC4n5ccnc5C=C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1cnccc1Cl
InChIInChI=1S/C26H31ClN4O/c1-25-10-7-18-16(3-6-22-26(18,2)11-8-23-29-13-14-31(22)23)17(25)4-5-19(25)24(32)30-21-15-28-12-9-20(21)27/h8-9,11-19,22H,3-7,10H2,1-2H3,(H,30,32)/t16-,17-,18-,19+,22?,25-,26+/m0/s1
InChIKeySFCCYGIQMUZBEJ-HKMSHJQRSA-N
XLogP6.00
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.01
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2R,13S,14S,17S,18S)-N-(4-chloro-3-pyridinyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide with MolForge

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Related Compounds

(1S,2R,13S,14S,17S,18S)-N-(2-cyano-3-methylphenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide
CID 11532592
(1S,2R,13S,14S,17S,18S)-N-(2-cyano-3-fluorophenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide
CID 11597764
(1S,2R,13S,14S,17S,18S)-N-[(2S)-1-amino-1-oxobutan-2-yl]-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide
CID 11524678
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-N-pyridin-3-yl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 11531600
(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N,6-diphenyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 69355544
(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(pyridin-3-ylmethyl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 69354663
N,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 22953163
(3aS,3bS,9aR,9bR,11aS)-N-(2-benzoylphenyl)-9a,11a-dimethyl-7-oxo-6-prop-2-enyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 69355651
methyl 2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,7-diene-17-carboxylate
CID 71039303
(3aS,3bS,9aR,9bR,11aS)-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 69354476
2-[(1R,9aR,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-pyrazin-2-ylacetamide
CID 11201022
[3-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carbonyl]amino]-2-methylphenyl] hydrogen sulfate
CID 20599284

Frequently Asked Questions

What is the IUPAC name of (1S,2R,13S,14S,17S,18S)-N-(4-chloro-3-pyridinyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide?
The IUPAC name of (1S,2R,13S,14S,17S,18S)-N-(4-chloro-3-pyridinyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide (CID 11698121) is (1S,2R,13S,14S,17S,18S)-N-(4-chloro-3-pyridinyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide.
What is the SMILES notation for (1S,2R,13S,14S,17S,18S)-N-(4-chloro-3-pyridinyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide?
The canonical SMILES for (1S,2R,13S,14S,17S,18S)-N-(4-chloro-3-pyridinyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide is C[C@]12CC[C@H]3[C@@H](CCC4n5ccnc5C=C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1cnccc1Cl.
What is the InChIKey of (1S,2R,13S,14S,17S,18S)-N-(4-chloro-3-pyridinyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide?
The InChIKey is SFCCYGIQMUZBEJ-HKMSHJQRSA-N. The full InChI is InChI=1S/C26H31ClN4O/c1-25-10-7-18-16(3-6-22-26(18,2)11-8-23-29-13-14-31(22)23)17(25)4-5-19(25)24(32)30-21-15-28-12-9-20(21)27/h8-9,11-19,22H,3-7,10H2,1-2H3,(H,30,32)/t16-,17-,18-,19+,22?,25-,26+/m0/s1.
What are the key properties of (1S,2R,13S,14S,17S,18S)-N-(4-chloro-3-pyridinyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide?
(1S,2R,13S,14S,17S,18S)-N-(4-chloro-3-pyridinyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide has a molecular weight of 451.01 g/mol, XLogP of 6.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,13S,14S,17S,18S)-N-(4-chloro-3-pyridinyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide is sourced from PubChem (CID 11698121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).