tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate

C30H42N6O4 — CID 157036360

IUPACtert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate
SMILESCn1cc(C2CN(C(=O)OC(C)(C)C)CCN2C(=O)c2ccc(NC(=O)C3CC3)cc2N2CCCCCC2)cn1
InChIInChI=1S/C30H42N6O4/c1-30(2,3)40-29(39)35-15-16-36(26(20-35)22-18-31-33(4)19-22)28(38)24-12-11-23(32-27(37)21-9-10-21)17-25(24)34-13-7-5-6-8-14-34/h11-12,17-19,21,26H,5-10,13-16,20H2,1-4H3,(H,32,37)
InChIKeyIAVNPOQSBSJYQF-UHFFFAOYSA-N
MW550.70 g/mol
LogP4.58
Rot. Bonds5

About tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate

tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate (PubChem CID 157036360) has the molecular formula C30H42N6O4 and a molecular weight of 550.70 g/mol. Its IUPAC name is tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate
PubChem CID157036360
Molecular FormulaC30H42N6O4
Molecular Weight550.70 g/mol
Exact Mass550.33
IUPAC Nametert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate
SMILESCn1cc(C2CN(C(=O)OC(C)(C)C)CCN2C(=O)c2ccc(NC(=O)C3CC3)cc2N2CCCCCC2)cn1
InChIInChI=1S/C30H42N6O4/c1-30(2,3)40-29(39)35-15-16-36(26(20-35)22-18-31-33(4)19-22)28(38)24-12-11-23(32-27(37)21-9-10-21)17-25(24)34-13-7-5-6-8-14-34/h11-12,17-19,21,26H,5-10,13-16,20H2,1-4H3,(H,32,37)
InChIKeyIAVNPOQSBSJYQF-UHFFFAOYSA-N
XLogP4.58
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.70
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate
CID 167526010
tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]-3-pyridin-2-ylpiperazine-1-carboxylate
CID 157036076
tert-butyl (3S)-3-(3-cyanophenyl)-4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]piperazine-1-carboxylate
CID 170160230
tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]piperazine-1-carboxylate
CID 157036231
N-[3-(azepan-1-yl)-4-(4-methyl-2-phenylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 157036127
N-[4-[2-(4-fluorophenyl)-4-methylpiperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 167526089
N-[3-(azepan-1-yl)-4-(4-methyl-2-pyridin-2-ylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 157036238
N-[3-(azepan-1-yl)-4-(piperidine-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 53146022
N-[4-[(2S)-2-phenylpyrrolidine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 170160660
N-[3-(azepan-1-yl)-4-[2-(hydroxymethyl)-4-methylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 157036289
N-[3-(azepan-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 157036100
tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 84555141

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate (CID 157036360) is tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate is Cn1cc(C2CN(C(=O)OC(C)(C)C)CCN2C(=O)c2ccc(NC(=O)C3CC3)cc2N2CCCCCC2)cn1.
What is the InChIKey of tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate?
The InChIKey is IAVNPOQSBSJYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O4/c1-30(2,3)40-29(39)35-15-16-36(26(20-35)22-18-31-33(4)19-22)28(38)24-12-11-23(32-27(37)21-9-10-21)17-25(24)34-13-7-5-6-8-14-34/h11-12,17-19,21,26H,5-10,13-16,20H2,1-4H3,(H,32,37).
What are the key properties of tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate?
tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate has a molecular weight of 550.70 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 157036360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).