[2-[7-methyl-3-(pyrrolidin-1-ylmethyl)-2H-indazol-5-yl]-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate

C34H39N7O3 — CID 70685594

IUPAC[2-[7-methyl-3-(pyrrolidin-1-ylmethyl)-2H-indazol-5-yl]-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
SMILESCc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ccccn2)cc2c(CN3CCCC3)[nH]nc12
InChIInChI=1S/C34H39N7O3/c1-23-18-24(19-27-30(37-38-32(23)27)22-39-14-6-7-15-39)20-31(29-10-4-5-13-35-29)44-34(43)40-16-11-26(12-17-40)41-21-25-8-2-3-9-28(25)36-33(41)42/h2-5,8-10,13,18-19,26,31H,6-7,11-12,14-17,20-22H2,1H3,(H,36,42)(H,37,38)
InChIKeyQHKIPJGWHPLRLD-UHFFFAOYSA-N
MW593.73 g/mol
LogP5.79
Rot. Bonds7

About [2-[7-methyl-3-(pyrrolidin-1-ylmethyl)-2H-indazol-5-yl]-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate

[2-[7-methyl-3-(pyrrolidin-1-ylmethyl)-2H-indazol-5-yl]-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (PubChem CID 70685594) has the molecular formula C34H39N7O3 and a molecular weight of 593.73 g/mol. Its IUPAC name is [2-[7-methyl-3-(pyrrolidin-1-ylmethyl)-2H-indazol-5-yl]-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[2-[7-methyl-3-(pyrrolidin-1-ylmethyl)-2H-indazol-5-yl]-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
PubChem CID70685594
Molecular FormulaC34H39N7O3
Molecular Weight593.73 g/mol
Exact Mass593.31
IUPAC Name[2-[7-methyl-3-(pyrrolidin-1-ylmethyl)-2H-indazol-5-yl]-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
SMILESCc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ccccn2)cc2c(CN3CCCC3)[nH]nc12
InChIInChI=1S/C34H39N7O3/c1-23-18-24(19-27-30(37-38-32(23)27)22-39-14-6-7-15-39)20-31(29-10-4-5-13-35-29)44-34(43)40-16-11-26(12-17-40)41-21-25-8-2-3-9-28(25)36-33(41)42/h2-5,8-10,13,18-19,26,31H,6-7,11-12,14-17,20-22H2,1H3,(H,36,42)(H,37,38)
InChIKeyQHKIPJGWHPLRLD-UHFFFAOYSA-N
XLogP5.79
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.73
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[7-methyl-3-(pyrrolidin-1-ylmethyl)-2H-indazol-5-yl]-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The IUPAC name of [2-[7-methyl-3-(pyrrolidin-1-ylmethyl)-2H-indazol-5-yl]-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (CID 70685594) is [2-[7-methyl-3-(pyrrolidin-1-ylmethyl)-2H-indazol-5-yl]-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for [2-[7-methyl-3-(pyrrolidin-1-ylmethyl)-2H-indazol-5-yl]-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for [2-[7-methyl-3-(pyrrolidin-1-ylmethyl)-2H-indazol-5-yl]-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ccccn2)cc2c(CN3CCCC3)[nH]nc12.
What is the InChIKey of [2-[7-methyl-3-(pyrrolidin-1-ylmethyl)-2H-indazol-5-yl]-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The InChIKey is QHKIPJGWHPLRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O3/c1-23-18-24(19-27-30(37-38-32(23)27)22-39-14-6-7-15-39)20-31(29-10-4-5-13-35-29)44-34(43)40-16-11-26(12-17-40)41-21-25-8-2-3-9-28(25)36-33(41)42/h2-5,8-10,13,18-19,26,31H,6-7,11-12,14-17,20-22H2,1H3,(H,36,42)(H,37,38).
What are the key properties of [2-[7-methyl-3-(pyrrolidin-1-ylmethyl)-2H-indazol-5-yl]-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
[2-[7-methyl-3-(pyrrolidin-1-ylmethyl)-2H-indazol-5-yl]-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate has a molecular weight of 593.73 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[7-methyl-3-(pyrrolidin-1-ylmethyl)-2H-indazol-5-yl]-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 70685594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).