(2S)-2-(4-chlorophenyl)-1-[3-[(2R,4S)-5-methylidene-6,8,10-triazatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-11-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one

C27H33ClN6O — CID 165013433

IUPAC(2S)-2-(4-chlorophenyl)-1-[3-[(2R,4S)-5-methylidene-6,8,10-triazatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-11-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one
SMILESC=C1Nc2ncnc(N3CC4CCC(C3)N4C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)c2[C@@H]2C[C@H]12
InChIInChI=1S/C27H33ClN6O/c1-15(2)29-11-23(17-4-6-18(28)7-5-17)27(35)34-19-8-9-20(34)13-33(12-19)26-24-22-10-21(22)16(3)32-25(24)30-14-31-26/h4-7,14-15,19-23,29H,3,8-13H2,1-2H3,(H,30,31,32)/t19?,20?,21-,22-,23-/m1/s1
InChIKeyJGXPRHSGVXFIMC-FDTLVRFQSA-N
MW493.06 g/mol
LogP4.13
Rot. Bonds6

About (2S)-2-(4-chlorophenyl)-1-[3-[(2R,4S)-5-methylidene-6,8,10-triazatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-11-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one

(2S)-2-(4-chlorophenyl)-1-[3-[(2R,4S)-5-methylidene-6,8,10-triazatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-11-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one (PubChem CID 165013433) has the molecular formula C27H33ClN6O and a molecular weight of 493.06 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-[3-[(2R,4S)-5-methylidene-6,8,10-triazatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-11-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-1-[3-[(2R,4S)-5-methylidene-6,8,10-triazatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-11-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one
PubChem CID165013433
Molecular FormulaC27H33ClN6O
Molecular Weight493.06 g/mol
Exact Mass492.24
IUPAC Name(2S)-2-(4-chlorophenyl)-1-[3-[(2R,4S)-5-methylidene-6,8,10-triazatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-11-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one
SMILESC=C1Nc2ncnc(N3CC4CCC(C3)N4C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)c2[C@@H]2C[C@H]12
InChIInChI=1S/C27H33ClN6O/c1-15(2)29-11-23(17-4-6-18(28)7-5-17)27(35)34-19-8-9-20(34)13-33(12-19)26-24-22-10-21(22)16(3)32-25(24)30-14-31-26/h4-7,14-15,19-23,29H,3,8-13H2,1-2H3,(H,30,31,32)/t19?,20?,21-,22-,23-/m1/s1
InChIKeyJGXPRHSGVXFIMC-FDTLVRFQSA-N
XLogP4.13
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.06
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-(4-chlorophenyl)-1-[3-[(2R,4S)-5-methylidene-6,8,10-triazatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-11-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one with MolForge

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Related Compounds

(5R)-4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 164762129
4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 168727476
(2S)-2-(4-chlorophenyl)-1-[3-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one
CID 163899114
(2R,4S)-11-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-6,8,10-triazatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-5-one;hydrochloride
CID 165013595
(2S)-2-(4-chlorophenyl)-1-[4-(4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydropteridin-7-one;formic acid
CID 165027235
4-[8-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-8H-pteridine-6,7-dione
CID 155038071
(2S)-2-(4-chlorophenyl)-1-[8-[(4R)-4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(propan-2-ylamino)propan-1-one
CID 165007875
(2R,5S)-12-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-7,9,11-triazatricyclo[6.4.0.02,5]dodeca-1(8),9,11-trien-6-one
CID 166848771
(5R)-4-[8-[(2S)-2-(4-chlorophenyl)-3-(cyclopropylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 155038629
(2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-(5-methyl-7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 165102435
4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 71554695
(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-fluoroethyl)-7-methylidene-6,8-dihydropteridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[3-[(4S)-4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one;2-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-7-methylidene-6,8-dihydropteridin-5-yl]acetonitrile
CID 164991950

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-1-[3-[(2R,4S)-5-methylidene-6,8,10-triazatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-11-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one?
The IUPAC name of (2S)-2-(4-chlorophenyl)-1-[3-[(2R,4S)-5-methylidene-6,8,10-triazatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-11-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one (CID 165013433) is (2S)-2-(4-chlorophenyl)-1-[3-[(2R,4S)-5-methylidene-6,8,10-triazatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-11-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-1-[3-[(2R,4S)-5-methylidene-6,8,10-triazatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-11-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-1-[3-[(2R,4S)-5-methylidene-6,8,10-triazatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-11-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one is C=C1Nc2ncnc(N3CC4CCC(C3)N4C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)c2[C@@H]2C[C@H]12.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-1-[3-[(2R,4S)-5-methylidene-6,8,10-triazatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-11-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one?
The InChIKey is JGXPRHSGVXFIMC-FDTLVRFQSA-N. The full InChI is InChI=1S/C27H33ClN6O/c1-15(2)29-11-23(17-4-6-18(28)7-5-17)27(35)34-19-8-9-20(34)13-33(12-19)26-24-22-10-21(22)16(3)32-25(24)30-14-31-26/h4-7,14-15,19-23,29H,3,8-13H2,1-2H3,(H,30,31,32)/t19?,20?,21-,22-,23-/m1/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-1-[3-[(2R,4S)-5-methylidene-6,8,10-triazatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-11-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one?
(2S)-2-(4-chlorophenyl)-1-[3-[(2R,4S)-5-methylidene-6,8,10-triazatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-11-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one has a molecular weight of 493.06 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-1-[3-[(2R,4S)-5-methylidene-6,8,10-triazatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-11-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 165013433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).