methane;4-(4-methylpiperazin-1-yl)-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide

C32H40N8O3 — CID 160689364

IUPACmethane;4-(4-methylpiperazin-1-yl)-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide
SMILESC.C=CC(=O)Nc1cc(C(=O)Nc2cc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)ccn2)ccc1N1CCN(C)CC1
InChIInChI=1S/C31H36N8O3.CH4/c1-3-27(40)35-24-15-21(5-6-25(24)39-13-11-38(2)12-14-39)29(41)37-26-16-20(7-10-33-26)23-17-22-28(36-23)31(19-34-30(22)42)8-4-9-32-18-31;/h3,5-7,10,15-17,32,36H,1,4,8-9,11-14,18-19H2,2H3,(H,34,42)(H,35,40)(H,33,37,41);1H4
InChIKeyRPEZAHLBMOOYBX-UHFFFAOYSA-N
MW584.73 g/mol
LogP3.21
Rot. Bonds6

About methane;4-(4-methylpiperazin-1-yl)-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide

methane;4-(4-methylpiperazin-1-yl)-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide (PubChem CID 160689364) has the molecular formula C32H40N8O3 and a molecular weight of 584.73 g/mol. Its IUPAC name is methane;4-(4-methylpiperazin-1-yl)-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound Namemethane;4-(4-methylpiperazin-1-yl)-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide
PubChem CID160689364
Molecular FormulaC32H40N8O3
Molecular Weight584.73 g/mol
Exact Mass584.32
IUPAC Namemethane;4-(4-methylpiperazin-1-yl)-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide
SMILESC.C=CC(=O)Nc1cc(C(=O)Nc2cc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)ccn2)ccc1N1CCN(C)CC1
InChIInChI=1S/C31H36N8O3.CH4/c1-3-27(40)35-24-15-21(5-6-25(24)39-13-11-38(2)12-14-39)29(41)37-26-16-20(7-10-33-26)23-17-22-28(36-23)31(19-34-30(22)42)8-4-9-32-18-31;/h3,5-7,10,15-17,32,36H,1,4,8-9,11-14,18-19H2,2H3,(H,34,42)(H,35,40)(H,33,37,41);1H4
InChIKeyRPEZAHLBMOOYBX-UHFFFAOYSA-N
XLogP3.21
TPSA134.49 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.73
LogP ≤ 53.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methane;4-(4-methylpiperazin-1-yl)-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;4-(4-methylpiperazin-1-yl)-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide?
The IUPAC name of methane;4-(4-methylpiperazin-1-yl)-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide (CID 160689364) is methane;4-(4-methylpiperazin-1-yl)-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide.
What is the SMILES notation for methane;4-(4-methylpiperazin-1-yl)-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide?
The canonical SMILES for methane;4-(4-methylpiperazin-1-yl)-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide is C.C=CC(=O)Nc1cc(C(=O)Nc2cc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)ccn2)ccc1N1CCN(C)CC1.
What is the InChIKey of methane;4-(4-methylpiperazin-1-yl)-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide?
The InChIKey is RPEZAHLBMOOYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O3.CH4/c1-3-27(40)35-24-15-21(5-6-25(24)39-13-11-38(2)12-14-39)29(41)37-26-16-20(7-10-33-26)23-17-22-28(36-23)31(19-34-30(22)42)8-4-9-32-18-31;/h3,5-7,10,15-17,32,36H,1,4,8-9,11-14,18-19H2,2H3,(H,34,42)(H,35,40)(H,33,37,41);1H4.
What are the key properties of methane;4-(4-methylpiperazin-1-yl)-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide?
methane;4-(4-methylpiperazin-1-yl)-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide has a molecular weight of 584.73 g/mol, XLogP of 3.21, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-(4-methylpiperazin-1-yl)-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 160689364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).