(10R,15S)-12-[3-(3-chloro-2-pyridinyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one

C22H25ClN4O — CID 177208227

IUPAC(10R,15S)-12-[3-(3-chloro-2-pyridinyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
SMILESCN1C(=O)CN2c3c(cccc31)[C@@H]1CN(CCCc3ncccc3Cl)CC[C@@H]12
InChIInChI=1S/C22H25ClN4O/c1-25-20-8-2-5-15-16-13-26(11-4-7-18-17(23)6-3-10-24-18)12-9-19(16)27(22(15)20)14-21(25)28/h2-3,5-6,8,10,16,19H,4,7,9,11-14H2,1H3/t16-,19-/m0/s1
InChIKeyJEVUITDAXDJPEA-LPHOPBHVSA-N
MW396.92 g/mol
LogP3.32
Rot. Bonds4

About (10R,15S)-12-[3-(3-chloro-2-pyridinyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one

(10R,15S)-12-[3-(3-chloro-2-pyridinyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one (PubChem CID 177208227) has the molecular formula C22H25ClN4O and a molecular weight of 396.92 g/mol. Its IUPAC name is (10R,15S)-12-[3-(3-chloro-2-pyridinyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one.

Molecular Properties

Compound Name(10R,15S)-12-[3-(3-chloro-2-pyridinyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
PubChem CID177208227
Molecular FormulaC22H25ClN4O
Molecular Weight396.92 g/mol
Exact Mass396.17
IUPAC Name(10R,15S)-12-[3-(3-chloro-2-pyridinyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
SMILESCN1C(=O)CN2c3c(cccc31)[C@@H]1CN(CCCc3ncccc3Cl)CC[C@@H]12
InChIInChI=1S/C22H25ClN4O/c1-25-20-8-2-5-15-16-13-26(11-4-7-18-17(23)6-3-10-24-18)12-9-19(16)27(22(15)20)14-21(25)28/h2-3,5-6,8,10,16,19H,4,7,9,11-14H2,1H3/t16-,19-/m0/s1
InChIKeyJEVUITDAXDJPEA-LPHOPBHVSA-N
XLogP3.32
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (10R,15S)-12-[3-(3-chloro-2-pyridinyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one with MolForge

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Related Compounds

1-[(2R)-4-(3-chloro-4-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one
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CID 57382073
N-butyl-2-chloro-N-(2-(4-(4-chlorophenyl)pyrrolo[1,2-a]quinoxalin-5(4H)-yl)-2-oxoethyl)propanamide
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1-[4-(7-Chloroquinolin-4-yl)piperazin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 134130877
2-chloro-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-cyclopropylacetamide
CID 3299667
4-(5-chloro-2-pyridinyl)-1-(12-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-10-yl)pyridin-2-one
CID 49870681
10,10-Dimethyl-4-(pyridin-2-ylmethyl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione
CID 168295737
2-(4-chloro-1H-indol-1-yl)-N-(((1S,9aR)-octahydro-1H-quinolizin-1-yl)methyl)acetamide
CID 71753920
1-(4-acetylpiperazin-1-yl)-3-[(1R)-1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propane-1,3-dione
CID 93143048
JMS 17-2 hydrochloride
CID 138991756
N-[(3-chloropyridin-2-yl)methyl]-2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]acetamide
CID 121283332
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CID 143313399

Frequently Asked Questions

What is the IUPAC name of (10R,15S)-12-[3-(3-chloro-2-pyridinyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The IUPAC name of (10R,15S)-12-[3-(3-chloro-2-pyridinyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one (CID 177208227) is (10R,15S)-12-[3-(3-chloro-2-pyridinyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one.
What is the SMILES notation for (10R,15S)-12-[3-(3-chloro-2-pyridinyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The canonical SMILES for (10R,15S)-12-[3-(3-chloro-2-pyridinyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one is CN1C(=O)CN2c3c(cccc31)[C@@H]1CN(CCCc3ncccc3Cl)CC[C@@H]12.
What is the InChIKey of (10R,15S)-12-[3-(3-chloro-2-pyridinyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The InChIKey is JEVUITDAXDJPEA-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H25ClN4O/c1-25-20-8-2-5-15-16-13-26(11-4-7-18-17(23)6-3-10-24-18)12-9-19(16)27(22(15)20)14-21(25)28/h2-3,5-6,8,10,16,19H,4,7,9,11-14H2,1H3/t16-,19-/m0/s1.
What are the key properties of (10R,15S)-12-[3-(3-chloro-2-pyridinyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
(10R,15S)-12-[3-(3-chloro-2-pyridinyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one has a molecular weight of 396.92 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-12-[3-(3-chloro-2-pyridinyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one is sourced from PubChem (CID 177208227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).