1-[5-[[7-(difluoromethyl)-6-[1-imino-2-methyl-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]-(methylamino)methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C29H45F2N7O — CID 162618078

IUPAC1-[5-[[7-(difluoromethyl)-6-[1-imino-2-methyl-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]-(methylamino)methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILES[H]/N=C/C(C)(CNC)c1cc2c(cc1C(F)F)N(C(NC)C1=C(NC3CCNCC3)CCN(C(C)=O)C1)CCC2
InChIInChI=1S/C29H45F2N7O/c1-19(39)37-13-9-25(36-21-7-10-35-11-8-21)23(16-37)28(34-4)38-12-5-6-20-14-24(29(2,17-32)18-33-3)22(27(30)31)15-26(20)38/h14-15,17,21,27-28,32-36H,5-13,16,18H2,1-4H3/b32-17+
InChIKeyDQHBKTOLPHRHLR-VTNSRFBWSA-N
MW545.72 g/mol
LogP2.90
Rot. Bonds10

About 1-[5-[[7-(difluoromethyl)-6-[1-imino-2-methyl-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]-(methylamino)methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[5-[[7-(difluoromethyl)-6-[1-imino-2-methyl-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]-(methylamino)methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 162618078) has the molecular formula C29H45F2N7O and a molecular weight of 545.72 g/mol. Its IUPAC name is 1-[5-[[7-(difluoromethyl)-6-[1-imino-2-methyl-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]-(methylamino)methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[[7-(difluoromethyl)-6-[1-imino-2-methyl-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]-(methylamino)methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID162618078
Molecular FormulaC29H45F2N7O
Molecular Weight545.72 g/mol
Exact Mass545.37
IUPAC Name1-[5-[[7-(difluoromethyl)-6-[1-imino-2-methyl-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]-(methylamino)methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILES[H]/N=C/C(C)(CNC)c1cc2c(cc1C(F)F)N(C(NC)C1=C(NC3CCNCC3)CCN(C(C)=O)C1)CCC2
InChIInChI=1S/C29H45F2N7O/c1-19(39)37-13-9-25(36-21-7-10-35-11-8-21)23(16-37)28(34-4)38-12-5-6-20-14-24(29(2,17-32)18-33-3)22(27(30)31)15-26(20)38/h14-15,17,21,27-28,32-36H,5-13,16,18H2,1-4H3/b32-17+
InChIKeyDQHBKTOLPHRHLR-VTNSRFBWSA-N
XLogP2.90
TPSA95.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.72
LogP ≤ 52.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[7-(difluoromethyl)-6-[1-imino-2-methyl-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]-(methylamino)methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[5-[[7-(difluoromethyl)-6-[1-imino-2-methyl-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]-(methylamino)methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 162618078) is 1-[5-[[7-(difluoromethyl)-6-[1-imino-2-methyl-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]-(methylamino)methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[5-[[7-(difluoromethyl)-6-[1-imino-2-methyl-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]-(methylamino)methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[5-[[7-(difluoromethyl)-6-[1-imino-2-methyl-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]-(methylamino)methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is [H]/N=C/C(C)(CNC)c1cc2c(cc1C(F)F)N(C(NC)C1=C(NC3CCNCC3)CCN(C(C)=O)C1)CCC2.
What is the InChIKey of 1-[5-[[7-(difluoromethyl)-6-[1-imino-2-methyl-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]-(methylamino)methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is DQHBKTOLPHRHLR-VTNSRFBWSA-N. The full InChI is InChI=1S/C29H45F2N7O/c1-19(39)37-13-9-25(36-21-7-10-35-11-8-21)23(16-37)28(34-4)38-12-5-6-20-14-24(29(2,17-32)18-33-3)22(27(30)31)15-26(20)38/h14-15,17,21,27-28,32-36H,5-13,16,18H2,1-4H3/b32-17+.
What are the key properties of 1-[5-[[7-(difluoromethyl)-6-[1-imino-2-methyl-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]-(methylamino)methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[5-[[7-(difluoromethyl)-6-[1-imino-2-methyl-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]-(methylamino)methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 545.72 g/mol, XLogP of 2.90, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[7-(difluoromethyl)-6-[1-imino-2-methyl-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]-(methylamino)methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 162618078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).