methyl 4-[8-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-5-fluoroquinolin-3-yl]-1,4-diazepane-1-carboxylate

C29H35FN6O3 — CID 126738979

IUPACmethyl 4-[8-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-5-fluoroquinolin-3-yl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(c2cnc3c(C(=O)Nc4cnccc4[C@@H]4C[C@H](C)C[C@H](N)C4)ccc(F)c3c2)CC1
InChIInChI=1S/C29H35FN6O3/c1-18-12-19(14-20(31)13-18)22-6-7-32-17-26(22)34-28(37)23-4-5-25(30)24-15-21(16-33-27(23)24)35-8-3-9-36(11-10-35)29(38)39-2/h4-7,15-20H,3,8-14,31H2,1-2H3,(H,34,37)/t18-,19+,20-/m0/s1
InChIKeyMRPVIRIVIUNBCZ-ZCNNSNEGSA-N
MW534.64 g/mol
LogP4.53
Rot. Bonds4

About methyl 4-[8-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-5-fluoroquinolin-3-yl]-1,4-diazepane-1-carboxylate

methyl 4-[8-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-5-fluoroquinolin-3-yl]-1,4-diazepane-1-carboxylate (PubChem CID 126738979) has the molecular formula C29H35FN6O3 and a molecular weight of 534.64 g/mol. Its IUPAC name is methyl 4-[8-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-5-fluoroquinolin-3-yl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[8-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-5-fluoroquinolin-3-yl]-1,4-diazepane-1-carboxylate
PubChem CID126738979
Molecular FormulaC29H35FN6O3
Molecular Weight534.64 g/mol
Exact Mass534.28
IUPAC Namemethyl 4-[8-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-5-fluoroquinolin-3-yl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(c2cnc3c(C(=O)Nc4cnccc4[C@@H]4C[C@H](C)C[C@H](N)C4)ccc(F)c3c2)CC1
InChIInChI=1S/C29H35FN6O3/c1-18-12-19(14-20(31)13-18)22-6-7-32-17-26(22)34-28(37)23-4-5-25(30)24-15-21(16-33-27(23)24)35-8-3-9-36(11-10-35)29(38)39-2/h4-7,15-20H,3,8-14,31H2,1-2H3,(H,34,37)/t18-,19+,20-/m0/s1
InChIKeyMRPVIRIVIUNBCZ-ZCNNSNEGSA-N
XLogP4.53
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[8-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-5-fluoroquinolin-3-yl]-1,4-diazepane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[(3R)-3-methylpiperidin-1-yl]quinoline-8-carboxamide
CID 126739028
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(3-methylazetidin-1-yl)quinoline-8-carboxamide
CID 126739157
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(3-methoxypyrrolidin-1-yl)quinoline-8-carboxamide
CID 126738943
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[(3S)-3-methoxypyrrolidin-1-yl]quinoline-8-carboxamide
CID 126739125
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(3-fluoroazetidin-1-yl)quinoline-8-carboxamide
CID 126739008
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(2,6-dimethylmorpholin-4-yl)-5-fluoroquinoline-8-carboxamide
CID 126738932
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-methoxy-2-methylpyrrolidin-1-yl)quinoline-8-carboxamide
CID 162453710
N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-3-(2-methylpyrrolidin-1-yl)quinoline-8-carboxamide
CID 145287552
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-oxopyrrolidin-1-yl)quinoline-8-carboxamide
CID 126738954
3-amino-N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoroquinoline-8-carboxamide
CID 126757738
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[2-(difluoromethyl)piperidin-1-yl]-5-fluoroquinoline-8-carboxamide
CID 126739081
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(2-azabicyclo[2.2.1]heptan-2-yl)-5-fluoroquinoline-8-carboxamide
CID 126738950

Frequently Asked Questions

What is the IUPAC name of methyl 4-[8-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-5-fluoroquinolin-3-yl]-1,4-diazepane-1-carboxylate?
The IUPAC name of methyl 4-[8-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-5-fluoroquinolin-3-yl]-1,4-diazepane-1-carboxylate (CID 126738979) is methyl 4-[8-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-5-fluoroquinolin-3-yl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for methyl 4-[8-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-5-fluoroquinolin-3-yl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for methyl 4-[8-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-5-fluoroquinolin-3-yl]-1,4-diazepane-1-carboxylate is COC(=O)N1CCCN(c2cnc3c(C(=O)Nc4cnccc4[C@@H]4C[C@H](C)C[C@H](N)C4)ccc(F)c3c2)CC1.
What is the InChIKey of methyl 4-[8-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-5-fluoroquinolin-3-yl]-1,4-diazepane-1-carboxylate?
The InChIKey is MRPVIRIVIUNBCZ-ZCNNSNEGSA-N. The full InChI is InChI=1S/C29H35FN6O3/c1-18-12-19(14-20(31)13-18)22-6-7-32-17-26(22)34-28(37)23-4-5-25(30)24-15-21(16-33-27(23)24)35-8-3-9-36(11-10-35)29(38)39-2/h4-7,15-20H,3,8-14,31H2,1-2H3,(H,34,37)/t18-,19+,20-/m0/s1.
What are the key properties of methyl 4-[8-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-5-fluoroquinolin-3-yl]-1,4-diazepane-1-carboxylate?
methyl 4-[8-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-5-fluoroquinolin-3-yl]-1,4-diazepane-1-carboxylate has a molecular weight of 534.64 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[8-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-5-fluoroquinolin-3-yl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 126738979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).