methyl 4-[1-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-4-yl]piperazine-1-carboxylate

C29H36ClN9O3 — CID 135934887

IUPACmethyl 4-[1-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-4-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C2CCN(c3cc(C)c4nc(-c5c(NCCn6cc(Cl)cn6)cc[nH]c5=O)[nH]c4c3)CC2)CC1
InChIInChI=1S/C29H36ClN9O3/c1-19-15-22(36-8-4-21(5-9-36)37-11-13-38(14-12-37)29(41)42-2)16-24-26(19)35-27(34-24)25-23(3-6-32-28(25)40)31-7-10-39-18-20(30)17-33-39/h3,6,15-18,21H,4-5,7-14H2,1-2H3,(H,34,35)(H2,31,32,40)
InChIKeyKBLBAKODFLPDCF-UHFFFAOYSA-N
MW594.12 g/mol
LogP3.54
Rot. Bonds7

About methyl 4-[1-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-4-yl]piperazine-1-carboxylate

methyl 4-[1-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-4-yl]piperazine-1-carboxylate (PubChem CID 135934887) has the molecular formula C29H36ClN9O3 and a molecular weight of 594.12 g/mol. Its IUPAC name is methyl 4-[1-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-4-yl]piperazine-1-carboxylate
PubChem CID135934887
Molecular FormulaC29H36ClN9O3
Molecular Weight594.12 g/mol
Exact Mass593.26
IUPAC Namemethyl 4-[1-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-4-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C2CCN(c3cc(C)c4nc(-c5c(NCCn6cc(Cl)cn6)cc[nH]c5=O)[nH]c4c3)CC2)CC1
InChIInChI=1S/C29H36ClN9O3/c1-19-15-22(36-8-4-21(5-9-36)37-11-13-38(14-12-37)29(41)42-2)16-24-26(19)35-27(34-24)25-23(3-6-32-28(25)40)31-7-10-39-18-20(30)17-33-39/h3,6,15-18,21H,4-5,7-14H2,1-2H3,(H,34,35)(H2,31,32,40)
InChIKeyKBLBAKODFLPDCF-UHFFFAOYSA-N
XLogP3.54
TPSA127.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.12
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 4-[1-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-4-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[1-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-4-yl]piperazine-1-carboxylate (CID 135934887) is methyl 4-[1-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[1-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[1-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-4-yl]piperazine-1-carboxylate is COC(=O)N1CCN(C2CCN(c3cc(C)c4nc(-c5c(NCCn6cc(Cl)cn6)cc[nH]c5=O)[nH]c4c3)CC2)CC1.
What is the InChIKey of methyl 4-[1-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-4-yl]piperazine-1-carboxylate?
The InChIKey is KBLBAKODFLPDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN9O3/c1-19-15-22(36-8-4-21(5-9-36)37-11-13-38(14-12-37)29(41)42-2)16-24-26(19)35-27(34-24)25-23(3-6-32-28(25)40)31-7-10-39-18-20(30)17-33-39/h3,6,15-18,21H,4-5,7-14H2,1-2H3,(H,34,35)(H2,31,32,40).
What are the key properties of methyl 4-[1-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-4-yl]piperazine-1-carboxylate?
methyl 4-[1-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-4-yl]piperazine-1-carboxylate has a molecular weight of 594.12 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 135934887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).