tert-butyl 2-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]acetate

C33H51F2N7O3 — CID 166873175

IUPACtert-butyl 2-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]acetate
SMILES[H]/N=C/C(CNC)c1cc2c(cc1C(F)F)N(C(N)C1=C(NC3CCN(CC(=O)OC(C)(C)C)CC3)CCN(C(C)=O)C1)CCC2
InChIInChI=1S/C33H51F2N7O3/c1-21(43)41-14-10-28(39-24-8-12-40(13-9-24)20-30(44)45-33(2,3)4)27(19-41)32(37)42-11-6-7-22-15-25(23(17-36)18-38-5)26(31(34)35)16-29(22)42/h15-17,23-24,31-32,36,38-39H,6-14,18-20,37H2,1-5H3/b36-17+
InChIKeyMXYWHTMSGNKDRD-KULFSUQXSA-N
MW631.81 g/mol
LogP3.52
Rot. Bonds11

About tert-butyl 2-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]acetate

tert-butyl 2-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]acetate (PubChem CID 166873175) has the molecular formula C33H51F2N7O3 and a molecular weight of 631.81 g/mol. Its IUPAC name is tert-butyl 2-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]acetate
PubChem CID166873175
Molecular FormulaC33H51F2N7O3
Molecular Weight631.81 g/mol
Exact Mass631.40
IUPAC Nametert-butyl 2-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]acetate
SMILES[H]/N=C/C(CNC)c1cc2c(cc1C(F)F)N(C(N)C1=C(NC3CCN(CC(=O)OC(C)(C)C)CC3)CCN(C(C)=O)C1)CCC2
InChIInChI=1S/C33H51F2N7O3/c1-21(43)41-14-10-28(39-24-8-12-40(13-9-24)20-30(44)45-33(2,3)4)27(19-41)32(37)42-11-6-7-22-15-25(23(17-36)18-38-5)26(31(34)35)16-29(22)42/h15-17,23-24,31-32,36,38-39H,6-14,18-20,37H2,1-5H3/b36-17+
InChIKeyMXYWHTMSGNKDRD-KULFSUQXSA-N
XLogP3.52
TPSA127.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.81
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]acetate (CID 166873175) is tert-butyl 2-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]acetate is [H]/N=C/C(CNC)c1cc2c(cc1C(F)F)N(C(N)C1=C(NC3CCN(CC(=O)OC(C)(C)C)CC3)CCN(C(C)=O)C1)CCC2.
What is the InChIKey of tert-butyl 2-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]acetate?
The InChIKey is MXYWHTMSGNKDRD-KULFSUQXSA-N. The full InChI is InChI=1S/C33H51F2N7O3/c1-21(43)41-14-10-28(39-24-8-12-40(13-9-24)20-30(44)45-33(2,3)4)27(19-41)32(37)42-11-6-7-22-15-25(23(17-36)18-38-5)26(31(34)35)16-29(22)42/h15-17,23-24,31-32,36,38-39H,6-14,18-20,37H2,1-5H3/b36-17+.
What are the key properties of tert-butyl 2-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]acetate?
tert-butyl 2-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]acetate has a molecular weight of 631.81 g/mol, XLogP of 3.52, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]acetate is sourced from PubChem (CID 166873175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).