3-amino-5-(1-ethylpiperidin-3-yl)-N-[2-[2-[[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide

C39H50FN9O5 — CID 176582677

IUPAC3-amino-5-(1-ethylpiperidin-3-yl)-N-[2-[2-[[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide
SMILESCCN1CCCC(c2cnc(C(=O)NCCOCCNCC(=O)N3CCN(C(O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)c(N)c2)C1
InChIInChI=1S/C39H50FN9O5/c1-2-47-13-5-6-27(25-47)28-22-33(41)36(44-23-28)38(52)43-12-19-54-18-11-42-24-35(50)48-14-16-49(17-15-48)39(53)31-20-26(9-10-32(31)40)21-34-29-7-3-4-8-30(29)37(51)46-45-34/h3-4,7-10,20,22-23,27,39,42,53H,2,5-6,11-19,21,24-25,41H2,1H3,(H,43,52)(H,46,51)
InChIKeyAULUWGHXAQTVNV-UHFFFAOYSA-N
MW743.89 g/mol
LogP2.00
Rot. Bonds15

About 3-amino-5-(1-ethylpiperidin-3-yl)-N-[2-[2-[[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide

3-amino-5-(1-ethylpiperidin-3-yl)-N-[2-[2-[[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide (PubChem CID 176582677) has the molecular formula C39H50FN9O5 and a molecular weight of 743.89 g/mol. Its IUPAC name is 3-amino-5-(1-ethylpiperidin-3-yl)-N-[2-[2-[[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-(1-ethylpiperidin-3-yl)-N-[2-[2-[[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide
PubChem CID176582677
Molecular FormulaC39H50FN9O5
Molecular Weight743.89 g/mol
Exact Mass743.39
IUPAC Name3-amino-5-(1-ethylpiperidin-3-yl)-N-[2-[2-[[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide
SMILESCCN1CCCC(c2cnc(C(=O)NCCOCCNCC(=O)N3CCN(C(O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)c(N)c2)C1
InChIInChI=1S/C39H50FN9O5/c1-2-47-13-5-6-27(25-47)28-22-33(41)36(44-23-28)38(52)43-12-19-54-18-11-42-24-35(50)48-14-16-49(17-15-48)39(53)31-20-26(9-10-32(31)40)21-34-29-7-3-4-8-30(29)37(51)46-45-34/h3-4,7-10,20,22-23,27,39,42,53H,2,5-6,11-19,21,24-25,41H2,1H3,(H,43,52)(H,46,51)
InChIKeyAULUWGHXAQTVNV-UHFFFAOYSA-N
XLogP2.00
TPSA182.04 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.89
LogP ≤ 52.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-amino-5-(1-ethylpiperidin-3-yl)-N-[2-[2-[[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide with MolForge

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Related Compounds

7-[[4-fluoro-2-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-4-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide
CID 54679158
7-[[4-fluoro-2-(morpholine-4-carbonyl)phenyl]methyl]-4-hydroxy-N-(2-hydroxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide
CID 54679159
7-[[4-fluoro-2-(morpholine-4-carbonyl)phenyl]methyl]-4-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide
CID 54679160
8-fluoro-6-[(E)-1-fluoroprop-1-en-2-yl]-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]isoquinolin-1-one
CID 68081782
6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]-2-pyridinyl]phthalazin-1-one
CID 89543375
4-tert-butyl-2-fluoro-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-methanimidoyl-N-methylbenzamide
CID 123861072
6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one
CID 123889111
6-Cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methylamino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
CID 129897221
2-[4-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]anilino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-(2-methoxyethyl)pyrimidine-5-carboxamide
CID 168206975
tert-butyl N-[2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]-5-(3-fluorophenyl)-3-pyridinyl]carbamate
CID 176167942
N-[5-(3-ethylphenyl)-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-[[(3R)-1-methyl-6-oxopiperidin-3-yl]methylamino]acetamide
CID 176167953
3-acetamido-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-2-carboxamide
CID 176167954

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(1-ethylpiperidin-3-yl)-N-[2-[2-[[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide?
The IUPAC name of 3-amino-5-(1-ethylpiperidin-3-yl)-N-[2-[2-[[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide (CID 176582677) is 3-amino-5-(1-ethylpiperidin-3-yl)-N-[2-[2-[[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-5-(1-ethylpiperidin-3-yl)-N-[2-[2-[[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-5-(1-ethylpiperidin-3-yl)-N-[2-[2-[[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide is CCN1CCCC(c2cnc(C(=O)NCCOCCNCC(=O)N3CCN(C(O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)c(N)c2)C1.
What is the InChIKey of 3-amino-5-(1-ethylpiperidin-3-yl)-N-[2-[2-[[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide?
The InChIKey is AULUWGHXAQTVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50FN9O5/c1-2-47-13-5-6-27(25-47)28-22-33(41)36(44-23-28)38(52)43-12-19-54-18-11-42-24-35(50)48-14-16-49(17-15-48)39(53)31-20-26(9-10-32(31)40)21-34-29-7-3-4-8-30(29)37(51)46-45-34/h3-4,7-10,20,22-23,27,39,42,53H,2,5-6,11-19,21,24-25,41H2,1H3,(H,43,52)(H,46,51).
What are the key properties of 3-amino-5-(1-ethylpiperidin-3-yl)-N-[2-[2-[[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide?
3-amino-5-(1-ethylpiperidin-3-yl)-N-[2-[2-[[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide has a molecular weight of 743.89 g/mol, XLogP of 2.00, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(1-ethylpiperidin-3-yl)-N-[2-[2-[[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 176582677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).