[2-(7-methyl-1H-indazol-5-yl)-1-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate

C35H38N6O3 — CID 70696077

IUPAC[2-(7-methyl-1H-indazol-5-yl)-1-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
SMILESCc1cc(CC(OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)c2cc(CN3CCCC3)ccn2)cc2cn[nH]c12
InChIInChI=1S/C35H38N6O3/c1-23-16-25(17-28-21-37-39-33(23)28)19-32(31-18-24(8-11-36-31)22-40-12-4-5-13-40)44-35(43)41-14-9-26(10-15-41)29-20-27-6-2-3-7-30(27)38-34(29)42/h2-3,6-8,11,16-18,20-21,26,32H,4-5,9-10,12-15,19,22H2,1H3,(H,37,39)(H,38,42)
InChIKeyZKPMAYYRIVMNLD-UHFFFAOYSA-N
MW590.73 g/mol
LogP6.00
Rot. Bonds7

About [2-(7-methyl-1H-indazol-5-yl)-1-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate

[2-(7-methyl-1H-indazol-5-yl)-1-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate (PubChem CID 70696077) has the molecular formula C35H38N6O3 and a molecular weight of 590.73 g/mol. Its IUPAC name is [2-(7-methyl-1H-indazol-5-yl)-1-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[2-(7-methyl-1H-indazol-5-yl)-1-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
PubChem CID70696077
Molecular FormulaC35H38N6O3
Molecular Weight590.73 g/mol
Exact Mass590.30
IUPAC Name[2-(7-methyl-1H-indazol-5-yl)-1-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
SMILESCc1cc(CC(OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)c2cc(CN3CCCC3)ccn2)cc2cn[nH]c12
InChIInChI=1S/C35H38N6O3/c1-23-16-25(17-28-21-37-39-33(23)28)19-32(31-18-24(8-11-36-31)22-40-12-4-5-13-40)44-35(43)41-14-9-26(10-15-41)29-20-27-6-2-3-7-30(27)38-34(29)42/h2-3,6-8,11,16-18,20-21,26,32H,4-5,9-10,12-15,19,22H2,1H3,(H,37,39)(H,38,42)
InChIKeyZKPMAYYRIVMNLD-UHFFFAOYSA-N
XLogP6.00
TPSA107.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.73
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(7-methyl-1H-indazol-5-yl)-1-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
The IUPAC name of [2-(7-methyl-1H-indazol-5-yl)-1-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate (CID 70696077) is [2-(7-methyl-1H-indazol-5-yl)-1-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for [2-(7-methyl-1H-indazol-5-yl)-1-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for [2-(7-methyl-1H-indazol-5-yl)-1-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate is Cc1cc(CC(OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)c2cc(CN3CCCC3)ccn2)cc2cn[nH]c12.
What is the InChIKey of [2-(7-methyl-1H-indazol-5-yl)-1-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
The InChIKey is ZKPMAYYRIVMNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O3/c1-23-16-25(17-28-21-37-39-33(23)28)19-32(31-18-24(8-11-36-31)22-40-12-4-5-13-40)44-35(43)41-14-9-26(10-15-41)29-20-27-6-2-3-7-30(27)38-34(29)42/h2-3,6-8,11,16-18,20-21,26,32H,4-5,9-10,12-15,19,22H2,1H3,(H,37,39)(H,38,42).
What are the key properties of [2-(7-methyl-1H-indazol-5-yl)-1-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
[2-(7-methyl-1H-indazol-5-yl)-1-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate has a molecular weight of 590.73 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-methyl-1H-indazol-5-yl)-1-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 70696077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).