(4-aminopiperidin-1-yl)-[2-[8-methyl-6-[[(2S)-2-methylbutyl]amino]quinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone

C29H38N6O — CID 144727780

IUPAC(4-aminopiperidin-1-yl)-[2-[8-methyl-6-[[(2S)-2-methylbutyl]amino]quinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone
SMILESCC[C@H](C)CNc1cc(C)c2ncnc(N3CCc4ccc(C(=O)N5CCC(N)CC5)cc4C3)c2c1
InChIInChI=1S/C29H38N6O/c1-4-19(2)16-31-25-13-20(3)27-26(15-25)28(33-18-32-27)35-10-7-21-5-6-22(14-23(21)17-35)29(36)34-11-8-24(30)9-12-34/h5-6,13-15,18-19,24,31H,4,7-12,16-17,30H2,1-3H3/t19-/m0/s1
InChIKeyAUBAPYLPFNVUNH-IBGZPJMESA-N
MW486.66 g/mol
LogP4.52
Rot. Bonds6

About (4-aminopiperidin-1-yl)-[2-[8-methyl-6-[[(2S)-2-methylbutyl]amino]quinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone

(4-aminopiperidin-1-yl)-[2-[8-methyl-6-[[(2S)-2-methylbutyl]amino]quinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone (PubChem CID 144727780) has the molecular formula C29H38N6O and a molecular weight of 486.66 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-[2-[8-methyl-6-[[(2S)-2-methylbutyl]amino]quinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone.

Molecular Properties

Compound Name(4-aminopiperidin-1-yl)-[2-[8-methyl-6-[[(2S)-2-methylbutyl]amino]quinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone
PubChem CID144727780
Molecular FormulaC29H38N6O
Molecular Weight486.66 g/mol
Exact Mass486.31
IUPAC Name(4-aminopiperidin-1-yl)-[2-[8-methyl-6-[[(2S)-2-methylbutyl]amino]quinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone
SMILESCC[C@H](C)CNc1cc(C)c2ncnc(N3CCc4ccc(C(=O)N5CCC(N)CC5)cc4C3)c2c1
InChIInChI=1S/C29H38N6O/c1-4-19(2)16-31-25-13-20(3)27-26(15-25)28(33-18-32-27)35-10-7-21-5-6-22(14-23(21)17-35)29(36)34-11-8-24(30)9-12-34/h5-6,13-15,18-19,24,31H,4,7-12,16-17,30H2,1-3H3/t19-/m0/s1
InChIKeyAUBAPYLPFNVUNH-IBGZPJMESA-N
XLogP4.52
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4-aminopiperidin-1-yl)-[2-[8-methyl-6-[[(2S)-2-methylbutyl]amino]quinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

(4-aminopiperidin-1-yl)-[2-[6-(6-amino-3-pyridinyl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone
CID 86301363
(4-aminopiperidin-1-yl)-[2-[6-(5-amino-3-pyridinyl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone
CID 86300622
(4-aminopiperidin-1-yl)-[2-[8-methyl-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone
CID 86302157
[2-[6-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-[4-(2-fluoroethylamino)piperidin-1-yl]methanone;molecular hydrogen
CID 144727817
[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-(4-methylpiperazin-1-yl)methanone
CID 86299888
(4-aminopiperidin-1-yl)-[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone;1-[[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfinyl]-4-methylpiperidin-4-amine;ethane
CID 144727789
2-[6-(5-amino-6-chloro-3-pyridinyl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 144727770
3-amino-3-methylbutan-2-one;2-methylbutane;4-[8-methyl-4-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-6-yl]-1,2-oxazole
CID 144727836
[4-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone;hydrochloride
CID 119520750
[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methanone
CID 68590313
(4-amino-3-methylphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103821216
5-(4-aminopiperidine-1-carbonyl)-1,3-dihydroinden-2-one
CID 158204388

Frequently Asked Questions

What is the IUPAC name of (4-aminopiperidin-1-yl)-[2-[8-methyl-6-[[(2S)-2-methylbutyl]amino]quinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone?
The IUPAC name of (4-aminopiperidin-1-yl)-[2-[8-methyl-6-[[(2S)-2-methylbutyl]amino]quinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone (CID 144727780) is (4-aminopiperidin-1-yl)-[2-[8-methyl-6-[[(2S)-2-methylbutyl]amino]quinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone.
What is the SMILES notation for (4-aminopiperidin-1-yl)-[2-[8-methyl-6-[[(2S)-2-methylbutyl]amino]quinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone?
The canonical SMILES for (4-aminopiperidin-1-yl)-[2-[8-methyl-6-[[(2S)-2-methylbutyl]amino]quinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone is CC[C@H](C)CNc1cc(C)c2ncnc(N3CCc4ccc(C(=O)N5CCC(N)CC5)cc4C3)c2c1.
What is the InChIKey of (4-aminopiperidin-1-yl)-[2-[8-methyl-6-[[(2S)-2-methylbutyl]amino]quinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone?
The InChIKey is AUBAPYLPFNVUNH-IBGZPJMESA-N. The full InChI is InChI=1S/C29H38N6O/c1-4-19(2)16-31-25-13-20(3)27-26(15-25)28(33-18-32-27)35-10-7-21-5-6-22(14-23(21)17-35)29(36)34-11-8-24(30)9-12-34/h5-6,13-15,18-19,24,31H,4,7-12,16-17,30H2,1-3H3/t19-/m0/s1.
What are the key properties of (4-aminopiperidin-1-yl)-[2-[8-methyl-6-[[(2S)-2-methylbutyl]amino]quinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone?
(4-aminopiperidin-1-yl)-[2-[8-methyl-6-[[(2S)-2-methylbutyl]amino]quinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone has a molecular weight of 486.66 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminopiperidin-1-yl)-[2-[8-methyl-6-[[(2S)-2-methylbutyl]amino]quinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone is sourced from PubChem (CID 144727780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).