2-(4-ethoxyphenyl)-N-[3-[(3S)-3-pyridin-3-ylpyrrolidin-1-yl]propyl]quinazoline-4-carboxamide

C29H31N5O2 — CID 176957359

IUPAC2-(4-ethoxyphenyl)-N-[3-[(3S)-3-pyridin-3-ylpyrrolidin-1-yl]propyl]quinazoline-4-carboxamide
SMILESCCOc1ccc(-c2nc(C(=O)NCCCN3CC[C@@H](c4cccnc4)C3)c3ccccc3n2)cc1
InChIInChI=1S/C29H31N5O2/c1-2-36-24-12-10-21(11-13-24)28-32-26-9-4-3-8-25(26)27(33-28)29(35)31-16-6-17-34-18-14-23(20-34)22-7-5-15-30-19-22/h3-5,7-13,15,19,23H,2,6,14,16-18,20H2,1H3,(H,31,35)/t23-/m1/s1
InChIKeyLISMAILKTLDNTH-HSZRJFAPSA-N
MW481.60 g/mol
LogP4.70
Rot. Bonds9

About 2-(4-ethoxyphenyl)-N-[3-[(3S)-3-pyridin-3-ylpyrrolidin-1-yl]propyl]quinazoline-4-carboxamide

2-(4-ethoxyphenyl)-N-[3-[(3S)-3-pyridin-3-ylpyrrolidin-1-yl]propyl]quinazoline-4-carboxamide (PubChem CID 176957359) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-N-[3-[(3S)-3-pyridin-3-ylpyrrolidin-1-yl]propyl]quinazoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-N-[3-[(3S)-3-pyridin-3-ylpyrrolidin-1-yl]propyl]quinazoline-4-carboxamide
PubChem CID176957359
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC Name2-(4-ethoxyphenyl)-N-[3-[(3S)-3-pyridin-3-ylpyrrolidin-1-yl]propyl]quinazoline-4-carboxamide
SMILESCCOc1ccc(-c2nc(C(=O)NCCCN3CC[C@@H](c4cccnc4)C3)c3ccccc3n2)cc1
InChIInChI=1S/C29H31N5O2/c1-2-36-24-12-10-21(11-13-24)28-32-26-9-4-3-8-25(26)27(33-28)29(35)31-16-6-17-34-18-14-23(20-34)22-7-5-15-30-19-22/h3-5,7-13,15,19,23H,2,6,14,16-18,20H2,1H3,(H,31,35)/t23-/m1/s1
InChIKeyLISMAILKTLDNTH-HSZRJFAPSA-N
XLogP4.70
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethoxyphenyl)-N-[3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]isoquinoline-1-carboxamide
CID 176957327
4-ethoxy-N-[4-[(2S)-2-phenylmorpholin-4-yl]butyl]benzamide
CID 51866537
4-ethoxy-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide
CID 16892642
N-(3-methoxypropyl)-2-[(3R)-3-phenylpyrrolidin-1-yl]acetamide
CID 95147881
N-[3-(4-methylpiperidin-1-yl)propyl]pyridine-3-carboxamide
CID 100628883
2-(4-ethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)butyl]-1,7-naphthyridine-4-carboxamide
CID 176957357
1-(4-ethoxyphenyl)-3-[3-[(2S)-2-phenylmorpholin-4-yl]propyl]urea
CID 93480907
3-(4-ethoxyphenyl)-N-(2-piperidin-1-ylethyl)isoquinoline-1-carboxamide
CID 176957455
2-(4-ethoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide
CID 4069976
4-methoxy-N-[3-[(2S)-2-phenylmorpholin-4-yl]propyl]benzamide
CID 27441296
3-(4-ethoxyphenyl)-N-[3-(3-methylmorpholin-4-yl)propyl]isoquinoline-1-carboxamide
CID 176957426
N-[2-[(4-ethoxybenzoyl)amino]ethyl]pyridine-3-carboxamide
CID 39580083

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-N-[3-[(3S)-3-pyridin-3-ylpyrrolidin-1-yl]propyl]quinazoline-4-carboxamide?
The IUPAC name of 2-(4-ethoxyphenyl)-N-[3-[(3S)-3-pyridin-3-ylpyrrolidin-1-yl]propyl]quinazoline-4-carboxamide (CID 176957359) is 2-(4-ethoxyphenyl)-N-[3-[(3S)-3-pyridin-3-ylpyrrolidin-1-yl]propyl]quinazoline-4-carboxamide.
What is the SMILES notation for 2-(4-ethoxyphenyl)-N-[3-[(3S)-3-pyridin-3-ylpyrrolidin-1-yl]propyl]quinazoline-4-carboxamide?
The canonical SMILES for 2-(4-ethoxyphenyl)-N-[3-[(3S)-3-pyridin-3-ylpyrrolidin-1-yl]propyl]quinazoline-4-carboxamide is CCOc1ccc(-c2nc(C(=O)NCCCN3CC[C@@H](c4cccnc4)C3)c3ccccc3n2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-N-[3-[(3S)-3-pyridin-3-ylpyrrolidin-1-yl]propyl]quinazoline-4-carboxamide?
The InChIKey is LISMAILKTLDNTH-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-2-36-24-12-10-21(11-13-24)28-32-26-9-4-3-8-25(26)27(33-28)29(35)31-16-6-17-34-18-14-23(20-34)22-7-5-15-30-19-22/h3-5,7-13,15,19,23H,2,6,14,16-18,20H2,1H3,(H,31,35)/t23-/m1/s1.
What are the key properties of 2-(4-ethoxyphenyl)-N-[3-[(3S)-3-pyridin-3-ylpyrrolidin-1-yl]propyl]quinazoline-4-carboxamide?
2-(4-ethoxyphenyl)-N-[3-[(3S)-3-pyridin-3-ylpyrrolidin-1-yl]propyl]quinazoline-4-carboxamide has a molecular weight of 481.60 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-N-[3-[(3S)-3-pyridin-3-ylpyrrolidin-1-yl]propyl]quinazoline-4-carboxamide is sourced from PubChem (CID 176957359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).