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

C37H42N6O3 — CID 70696079

IUPAC[1-[4-(azepan-1-ylmethyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
SMILESCc1cc(CC(OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)c2cc(CN3CCCCCC3)ccn2)cc2cn[nH]c12
InChIInChI=1S/C37H42N6O3/c1-25-18-27(19-30-23-39-41-35(25)30)21-34(33-20-26(10-13-38-33)24-42-14-6-2-3-7-15-42)46-37(45)43-16-11-28(12-17-43)31-22-29-8-4-5-9-32(29)40-36(31)44/h4-5,8-10,13,18-20,22-23,28,34H,2-3,6-7,11-12,14-17,21,24H2,1H3,(H,39,41)(H,40,44)
InChIKeyOATCGYGVXJZTCA-UHFFFAOYSA-N
MW618.78 g/mol
LogP6.78
Rot. Bonds7

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

[1-[4-(azepan-1-ylmethyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate (PubChem CID 70696079) has the molecular formula C37H42N6O3 and a molecular weight of 618.78 g/mol. Its IUPAC name is [1-[4-(azepan-1-ylmethyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[1-[4-(azepan-1-ylmethyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
PubChem CID70696079
Molecular FormulaC37H42N6O3
Molecular Weight618.78 g/mol
Exact Mass618.33
IUPAC Name[1-[4-(azepan-1-ylmethyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
SMILESCc1cc(CC(OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)c2cc(CN3CCCCCC3)ccn2)cc2cn[nH]c12
InChIInChI=1S/C37H42N6O3/c1-25-18-27(19-30-23-39-41-35(25)30)21-34(33-20-26(10-13-38-33)24-42-14-6-2-3-7-15-42)46-37(45)43-16-11-28(12-17-43)31-22-29-8-4-5-9-32(29)40-36(31)44/h4-5,8-10,13,18-20,22-23,28,34H,2-3,6-7,11-12,14-17,21,24H2,1H3,(H,39,41)(H,40,44)
InChIKeyOATCGYGVXJZTCA-UHFFFAOYSA-N
XLogP6.78
TPSA107.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(azepan-1-ylmethyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
The IUPAC name of [1-[4-(azepan-1-ylmethyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate (CID 70696079) is [1-[4-(azepan-1-ylmethyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for [1-[4-(azepan-1-ylmethyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for [1-[4-(azepan-1-ylmethyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate is Cc1cc(CC(OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)c2cc(CN3CCCCCC3)ccn2)cc2cn[nH]c12.
What is the InChIKey of [1-[4-(azepan-1-ylmethyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
The InChIKey is OATCGYGVXJZTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N6O3/c1-25-18-27(19-30-23-39-41-35(25)30)21-34(33-20-26(10-13-38-33)24-42-14-6-2-3-7-15-42)46-37(45)43-16-11-28(12-17-43)31-22-29-8-4-5-9-32(29)40-36(31)44/h4-5,8-10,13,18-20,22-23,28,34H,2-3,6-7,11-12,14-17,21,24H2,1H3,(H,39,41)(H,40,44).
What are the key properties of [1-[4-(azepan-1-ylmethyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
[1-[4-(azepan-1-ylmethyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate has a molecular weight of 618.78 g/mol, XLogP of 6.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(azepan-1-ylmethyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 70696079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).