N-[2-[2-(dimethylamino)ethoxy]-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide

C29H34N6O3 — CID 86302144

IUPACN-[2-[2-(dimethylamino)ethoxy]-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2cc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)ccn2)ccc1OCCN(C)C
InChIInChI=1S/C29H34N6O3/c1-4-26(36)33-24-15-19(6-7-25(24)38-13-12-35(2)3)22-14-20(8-11-31-22)23-16-21-27(34-23)29(18-32-28(21)37)9-5-10-30-17-29/h4,6-8,11,14-16,30,34H,1,5,9-10,12-13,17-18H2,2-3H3,(H,32,37)(H,33,36)
InChIKeyJLVIEFVFLMBCCL-UHFFFAOYSA-N
MW514.63 g/mol
LogP3.17
Rot. Bonds8

About N-[2-[2-(dimethylamino)ethoxy]-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethoxy]-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide (PubChem CID 86302144) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethoxy]-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethoxy]-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide
PubChem CID86302144
Molecular FormulaC29H34N6O3
Molecular Weight514.63 g/mol
Exact Mass514.27
IUPAC NameN-[2-[2-(dimethylamino)ethoxy]-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2cc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)ccn2)ccc1OCCN(C)C
InChIInChI=1S/C29H34N6O3/c1-4-26(36)33-24-15-19(6-7-25(24)38-13-12-35(2)3)22-14-20(8-11-31-22)23-16-21-27(34-23)29(18-32-28(21)37)9-5-10-30-17-29/h4,6-8,11,14-16,30,34H,1,5,9-10,12-13,17-18H2,2-3H3,(H,32,37)(H,33,36)
InChIKeyJLVIEFVFLMBCCL-UHFFFAOYSA-N
XLogP3.17
TPSA111.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide (CID 86302144) is N-[2-[2-(dimethylamino)ethoxy]-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethoxy]-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethoxy]-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2cc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)ccn2)ccc1OCCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethoxy]-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide?
The InChIKey is JLVIEFVFLMBCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3/c1-4-26(36)33-24-15-19(6-7-25(24)38-13-12-35(2)3)22-14-20(8-11-31-22)23-16-21-27(34-23)29(18-32-28(21)37)9-5-10-30-17-29/h4,6-8,11,14-16,30,34H,1,5,9-10,12-13,17-18H2,2-3H3,(H,32,37)(H,33,36).
What are the key properties of N-[2-[2-(dimethylamino)ethoxy]-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethoxy]-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide has a molecular weight of 514.63 g/mol, XLogP of 3.17, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethoxy]-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide is sourced from PubChem (CID 86302144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).