tert-butyl 4-[4-[4-anilino-3-(cyclopropylcarbamoyl)quinolin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylate

C34H42N6O4 — CID 171478041

IUPACtert-butyl 4-[4-[4-anilino-3-(cyclopropylcarbamoyl)quinolin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(c3ccc4ncc(C(=O)NC5CC5)c(Nc5ccccc5)c4c3)CC2)CC1
InChIInChI=1S/C34H42N6O4/c1-34(2,3)44-33(43)40-15-13-23(14-16-40)32(42)39-19-17-38(18-20-39)26-11-12-29-27(21-26)30(36-24-7-5-4-6-8-24)28(22-35-29)31(41)37-25-9-10-25/h4-8,11-12,21-23,25H,9-10,13-20H2,1-3H3,(H,35,36)(H,37,41)
InChIKeyXESNPYGVSBIGIR-UHFFFAOYSA-N
MW598.75 g/mol
LogP5.17
Rot. Bonds6

About tert-butyl 4-[4-[4-anilino-3-(cyclopropylcarbamoyl)quinolin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylate

tert-butyl 4-[4-[4-anilino-3-(cyclopropylcarbamoyl)quinolin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 171478041) has the molecular formula C34H42N6O4 and a molecular weight of 598.75 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-anilino-3-(cyclopropylcarbamoyl)quinolin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-anilino-3-(cyclopropylcarbamoyl)quinolin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylate
PubChem CID171478041
Molecular FormulaC34H42N6O4
Molecular Weight598.75 g/mol
Exact Mass598.33
IUPAC Nametert-butyl 4-[4-[4-anilino-3-(cyclopropylcarbamoyl)quinolin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(c3ccc4ncc(C(=O)NC5CC5)c(Nc5ccccc5)c4c3)CC2)CC1
InChIInChI=1S/C34H42N6O4/c1-34(2,3)44-33(43)40-15-13-23(14-16-40)32(42)39-19-17-38(18-20-39)26-11-12-29-27(21-26)30(36-24-7-5-4-6-8-24)28(22-35-29)31(41)37-25-9-10-25/h4-8,11-12,21-23,25H,9-10,13-20H2,1-3H3,(H,35,36)(H,37,41)
InChIKeyXESNPYGVSBIGIR-UHFFFAOYSA-N
XLogP5.17
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.75
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-[4-anilino-3-(cyclopropylcarbamoyl)quinolin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[6-[4-(4-anilino-3-carbamoylquinolin-6-yl)piperazin-1-yl]-6-oxohexyl]carbamate
CID 150364434
2-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]quinolin-4-yl]amino]benzoic acid
CID 167649554
methyl 4-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110754124
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
tert-butyl 4-(4-methyl-3-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110610516
tert-butyl 4-[5-[[3-(cyclopropanecarbonyl)-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 86692945
tert-butyl 4-(benzoylcarbamoylamino)piperidine-1-carboxylate
CID 58602980
tert-butyl 3-(4-benzamidopiperidine-1-carbonyl)piperidine-1-carboxylate
CID 24575440
tert-butyl 4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 9034002
tert-butyl 4-(quinolin-3-ylamino)piperidine-1-carboxylate
CID 67196651
acetic acid;tert-butyl 4-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]piperazine-1-carboxylate
CID 70287063
tert-butyl 4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 31367642

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-anilino-3-(cyclopropylcarbamoyl)quinolin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-anilino-3-(cyclopropylcarbamoyl)quinolin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylate (CID 171478041) is tert-butyl 4-[4-[4-anilino-3-(cyclopropylcarbamoyl)quinolin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-anilino-3-(cyclopropylcarbamoyl)quinolin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-anilino-3-(cyclopropylcarbamoyl)quinolin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(c3ccc4ncc(C(=O)NC5CC5)c(Nc5ccccc5)c4c3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-[4-anilino-3-(cyclopropylcarbamoyl)quinolin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is XESNPYGVSBIGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O4/c1-34(2,3)44-33(43)40-15-13-23(14-16-40)32(42)39-19-17-38(18-20-39)26-11-12-29-27(21-26)30(36-24-7-5-4-6-8-24)28(22-35-29)31(41)37-25-9-10-25/h4-8,11-12,21-23,25H,9-10,13-20H2,1-3H3,(H,35,36)(H,37,41).
What are the key properties of tert-butyl 4-[4-[4-anilino-3-(cyclopropylcarbamoyl)quinolin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[4-anilino-3-(cyclopropylcarbamoyl)quinolin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 598.75 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-anilino-3-(cyclopropylcarbamoyl)quinolin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 171478041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).