(4-tert-butylcyclohexyl)-(4-methyl-3-pyrrolo[2,3-h][1,6]naphthyridin-1-ylpiperidin-1-yl)methanone

C27H36N4O — CID 141355615

IUPAC(4-tert-butylcyclohexyl)-(4-methyl-3-pyrrolo[2,3-h][1,6]naphthyridin-1-ylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)C2CCC(C(C)(C)C)CC2)CC1n1cccc2cnc3nccc3c21
InChIInChI=1S/C27H36N4O/c1-18-12-15-30(26(32)19-7-9-21(10-8-19)27(2,3)4)17-23(18)31-14-5-6-20-16-29-25-22(24(20)31)11-13-28-25/h5-6,11,13-14,16,18-19,21,23H,7-10,12,15,17H2,1-4H3
InChIKeyPQNWCTNGXQSSJF-UHFFFAOYSA-N
MW432.61 g/mol
LogP5.85
Rot. Bonds2

About (4-tert-butylcyclohexyl)-(4-methyl-3-pyrrolo[2,3-h][1,6]naphthyridin-1-ylpiperidin-1-yl)methanone

(4-tert-butylcyclohexyl)-(4-methyl-3-pyrrolo[2,3-h][1,6]naphthyridin-1-ylpiperidin-1-yl)methanone (PubChem CID 141355615) has the molecular formula C27H36N4O and a molecular weight of 432.61 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl)-(4-methyl-3-pyrrolo[2,3-h][1,6]naphthyridin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl)-(4-methyl-3-pyrrolo[2,3-h][1,6]naphthyridin-1-ylpiperidin-1-yl)methanone
PubChem CID141355615
Molecular FormulaC27H36N4O
Molecular Weight432.61 g/mol
Exact Mass432.29
IUPAC Name(4-tert-butylcyclohexyl)-(4-methyl-3-pyrrolo[2,3-h][1,6]naphthyridin-1-ylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)C2CCC(C(C)(C)C)CC2)CC1n1cccc2cnc3nccc3c21
InChIInChI=1S/C27H36N4O/c1-18-12-15-30(26(32)19-7-9-21(10-8-19)27(2,3)4)17-23(18)31-14-5-6-20-16-29-25-22(24(20)31)11-13-28-25/h5-6,11,13-14,16,18-19,21,23H,7-10,12,15,17H2,1-4H3
InChIKeyPQNWCTNGXQSSJF-UHFFFAOYSA-N
XLogP5.85
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N'-[3-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide
CID 68592891
(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methyl-N-phenylpiperidine-1-carboxamide
CID 58078619
(3-aminopyrrolidin-1-yl)-(4-tert-butylcyclohexyl)methanone
CID 62717919
(4-tert-butylcyclohexyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 62718074
1-[4-methyl-3-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 77397480
1-[1-(cyclopentanecarbonyl)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one
CID 123383139
(4-tert-butylcyclohexyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81486762
cyclopropyl-(3,4-dimethylpiperidin-1-yl)methanone
CID 21061776
1-(4-tert-butylcyclohexanecarbonyl)-3-ethylpiperidin-4-one
CID 114508264
(4-tert-butylcyclohexyl)-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 35523855
[1-(4-tert-butylcyclohexanecarbonyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 41307097
1-[1-(4-tert-butylcyclohexanecarbonyl)pyrrolidin-3-yl]-3,3-dimethylbutan-2-one
CID 170668540

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl)-(4-methyl-3-pyrrolo[2,3-h][1,6]naphthyridin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of (4-tert-butylcyclohexyl)-(4-methyl-3-pyrrolo[2,3-h][1,6]naphthyridin-1-ylpiperidin-1-yl)methanone (CID 141355615) is (4-tert-butylcyclohexyl)-(4-methyl-3-pyrrolo[2,3-h][1,6]naphthyridin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for (4-tert-butylcyclohexyl)-(4-methyl-3-pyrrolo[2,3-h][1,6]naphthyridin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for (4-tert-butylcyclohexyl)-(4-methyl-3-pyrrolo[2,3-h][1,6]naphthyridin-1-ylpiperidin-1-yl)methanone is CC1CCN(C(=O)C2CCC(C(C)(C)C)CC2)CC1n1cccc2cnc3nccc3c21.
What is the InChIKey of (4-tert-butylcyclohexyl)-(4-methyl-3-pyrrolo[2,3-h][1,6]naphthyridin-1-ylpiperidin-1-yl)methanone?
The InChIKey is PQNWCTNGXQSSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O/c1-18-12-15-30(26(32)19-7-9-21(10-8-19)27(2,3)4)17-23(18)31-14-5-6-20-16-29-25-22(24(20)31)11-13-28-25/h5-6,11,13-14,16,18-19,21,23H,7-10,12,15,17H2,1-4H3.
What are the key properties of (4-tert-butylcyclohexyl)-(4-methyl-3-pyrrolo[2,3-h][1,6]naphthyridin-1-ylpiperidin-1-yl)methanone?
(4-tert-butylcyclohexyl)-(4-methyl-3-pyrrolo[2,3-h][1,6]naphthyridin-1-ylpiperidin-1-yl)methanone has a molecular weight of 432.61 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl)-(4-methyl-3-pyrrolo[2,3-h][1,6]naphthyridin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 141355615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).