N-tert-butylpiperazine-1-carboxamide;N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]formamide;N,2-dimethylpropan-2-amine

C34H49ClN8O2 — CID 142277988

IUPACN-tert-butylpiperazine-1-carboxamide;N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]formamide;N,2-dimethylpropan-2-amine
SMILESCC(C)(C)NC(=O)N1CCNCC1.CNC(C)(C)C.Cn1cncc1C(NC=O)C1=Cc2cccnc2Cc2ccc(Cl)cc21
InChIInChI=1S/C20H17ClN4O.C9H19N3O.C5H13N/c1-25-11-22-10-19(25)20(24-12-26)17-7-14-3-2-6-23-18(14)8-13-4-5-15(21)9-16(13)17;1-9(2,3)11-8(13)12-6-4-10-5-7-12;1-5(2,3)6-4/h2-7,9-12,20H,8H2,1H3,(H,24,26);10H,4-7H2,1-3H3,(H,11,13);6H,1-4H3
InChIKeyOASKSOHHSXFZQC-UHFFFAOYSA-N
MW637.27 g/mol
LogP4.80
Rot. Bonds4

About N-tert-butylpiperazine-1-carboxamide;N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]formamide;N,2-dimethylpropan-2-amine

N-tert-butylpiperazine-1-carboxamide;N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]formamide;N,2-dimethylpropan-2-amine (PubChem CID 142277988) has the molecular formula C34H49ClN8O2 and a molecular weight of 637.27 g/mol. Its IUPAC name is N-tert-butylpiperazine-1-carboxamide;N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]formamide;N,2-dimethylpropan-2-amine.

Molecular Properties

Compound NameN-tert-butylpiperazine-1-carboxamide;N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]formamide;N,2-dimethylpropan-2-amine
PubChem CID142277988
Molecular FormulaC34H49ClN8O2
Molecular Weight637.27 g/mol
Exact Mass636.37
IUPAC NameN-tert-butylpiperazine-1-carboxamide;N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]formamide;N,2-dimethylpropan-2-amine
SMILESCC(C)(C)NC(=O)N1CCNCC1.CNC(C)(C)C.Cn1cncc1C(NC=O)C1=Cc2cccnc2Cc2ccc(Cl)cc21
InChIInChI=1S/C20H17ClN4O.C9H19N3O.C5H13N/c1-25-11-22-10-19(25)20(24-12-26)17-7-14-3-2-6-23-18(14)8-13-4-5-15(21)9-16(13)17;1-9(2,3)11-8(13)12-6-4-10-5-7-12;1-5(2,3)6-4/h2-7,9-12,20H,8H2,1H3,(H,24,26);10H,4-7H2,1-3H3,(H,11,13);6H,1-4H3
InChIKeyOASKSOHHSXFZQC-UHFFFAOYSA-N
XLogP4.80
TPSA116.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.27
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-tert-butylpiperazine-1-carboxamide;N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]formamide;N,2-dimethylpropan-2-amine with MolForge

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Related Compounds

N-tert-butyl-4-[13-chloro-10-[formamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide
CID 143513068
acetylene;13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;(1,1,1-trifluoro-2-methylpropan-2-yl) piperazine-1-carboxylate
CID 142278195
N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]methanesulfonamide
CID 142277705
N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]-1-(1-methylcyclopropyl)oxyethenamine;(1-methylcyclopropyl) 4-methylpiperazine-1-carboxylate
CID 143605374
acetylene;1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-1-(3-methylimidazol-4-yl)ethanol;(1-methylcyclohexyl) formate;1-methylpiperazine
CID 142277881
1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-1-(2-methyl-1H-imidazol-5-yl)ethanol;piperazine
CID 142277724
tert-butyl piperazine-1-carboxylate;13-chloro-10-[2-(2,3-dimethylimidazol-4-yl)oxiran-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 142278088
tert-butyl piperazine-1-carboxylate;[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl)-(3-methylimidazol-4-yl)methyl]urea
CID 142278042
propan-2-yl 4-[(2S)-13-chloro-10-[(R)-[(2-methoxy-2-methylpropanoyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 11456241
propan-2-yl N-[[13-chloro-2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]carbamate
CID 142277776
propan-2-yl 4-[(2R)-13-chloro-2-methyl-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 142277723
tert-butyl 4-[(2S)-13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-ylcarbamoylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 59677613

Frequently Asked Questions

What is the IUPAC name of N-tert-butylpiperazine-1-carboxamide;N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]formamide;N,2-dimethylpropan-2-amine?
The IUPAC name of N-tert-butylpiperazine-1-carboxamide;N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]formamide;N,2-dimethylpropan-2-amine (CID 142277988) is N-tert-butylpiperazine-1-carboxamide;N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]formamide;N,2-dimethylpropan-2-amine.
What is the SMILES notation for N-tert-butylpiperazine-1-carboxamide;N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]formamide;N,2-dimethylpropan-2-amine?
The canonical SMILES for N-tert-butylpiperazine-1-carboxamide;N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]formamide;N,2-dimethylpropan-2-amine is CC(C)(C)NC(=O)N1CCNCC1.CNC(C)(C)C.Cn1cncc1C(NC=O)C1=Cc2cccnc2Cc2ccc(Cl)cc21.
What is the InChIKey of N-tert-butylpiperazine-1-carboxamide;N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]formamide;N,2-dimethylpropan-2-amine?
The InChIKey is OASKSOHHSXFZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O.C9H19N3O.C5H13N/c1-25-11-22-10-19(25)20(24-12-26)17-7-14-3-2-6-23-18(14)8-13-4-5-15(21)9-16(13)17;1-9(2,3)11-8(13)12-6-4-10-5-7-12;1-5(2,3)6-4/h2-7,9-12,20H,8H2,1H3,(H,24,26);10H,4-7H2,1-3H3,(H,11,13);6H,1-4H3.
What are the key properties of N-tert-butylpiperazine-1-carboxamide;N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]formamide;N,2-dimethylpropan-2-amine?
N-tert-butylpiperazine-1-carboxamide;N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]formamide;N,2-dimethylpropan-2-amine has a molecular weight of 637.27 g/mol, XLogP of 4.80, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylpiperazine-1-carboxamide;N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]formamide;N,2-dimethylpropan-2-amine is sourced from PubChem (CID 142277988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).