4-[amino-[1-(3,4-dihydro-2H-chromene-4-carbonyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide

C27H28N4O3 — CID 67537341

IUPAC4-[amino-[1-(3,4-dihydro-2H-chromene-4-carbonyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
SMILESNC(c1ccc(C(=O)Nc2ccncc2)cc1)C1CCCN1C(=O)C1CCOc2ccccc21
InChIInChI=1S/C27H28N4O3/c28-25(18-7-9-19(10-8-18)26(32)30-20-11-14-29-15-12-20)23-5-3-16-31(23)27(33)22-13-17-34-24-6-2-1-4-21(22)24/h1-2,4,6-12,14-15,22-23,25H,3,5,13,16-17,28H2,(H,29,30,32)
InChIKeyYUCCBQXJURCYNW-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.89
Rot. Bonds5

About 4-[amino-[1-(3,4-dihydro-2H-chromene-4-carbonyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide

4-[amino-[1-(3,4-dihydro-2H-chromene-4-carbonyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide (PubChem CID 67537341) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 4-[amino-[1-(3,4-dihydro-2H-chromene-4-carbonyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name4-[amino-[1-(3,4-dihydro-2H-chromene-4-carbonyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
PubChem CID67537341
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name4-[amino-[1-(3,4-dihydro-2H-chromene-4-carbonyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
SMILESNC(c1ccc(C(=O)Nc2ccncc2)cc1)C1CCCN1C(=O)C1CCOc2ccccc21
InChIInChI=1S/C27H28N4O3/c28-25(18-7-9-19(10-8-18)26(32)30-20-11-14-29-15-12-20)23-5-3-16-31(23)27(33)22-13-17-34-24-6-2-1-4-21(22)24/h1-2,4,6-12,14-15,22-23,25H,3,5,13,16-17,28H2,(H,29,30,32)
InChIKeyYUCCBQXJURCYNW-UHFFFAOYSA-N
XLogP3.89
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[amino-[1-(3-oxo-1,2-dihydroindene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
CID 67536728
4-[amino-[1-(2-cyclohexyl-2-phenylacetyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
CID 67537013
4-[amino-[1-[2-(2,3-difluorophenyl)acetyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
CID 67537184
4-[(S)-amino-[1-(2,3-dihydro-1H-inden-1-ylmethyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
CID 71220544
4-[amino-[1-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
CID 67538294
4-[amino(cyclopropyl)methyl]-N-pyridin-4-ylbenzamide
CID 11149812
4-[amino-[1-[2-(2,4-difluorophenyl)-2-methylpropanoyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
CID 67538695
3,4-dihydro-2H-chromen-4-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 63710482
N-[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]-N-methyl-3,4-dihydro-2H-thiochromene-4-carboxamide
CID 15983522
[2-(aminomethyl)piperidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone
CID 63709950
2-[1-(3,4-dihydro-2H-chromene-4-carbonyl)pyrrolidin-2-yl]acetic acid
CID 63709189
methyl 1-(3,4-dihydro-2H-chromene-4-carbonyl)pyrrolidine-2-carboxylate
CID 63184336

Frequently Asked Questions

What is the IUPAC name of 4-[amino-[1-(3,4-dihydro-2H-chromene-4-carbonyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide?
The IUPAC name of 4-[amino-[1-(3,4-dihydro-2H-chromene-4-carbonyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide (CID 67537341) is 4-[amino-[1-(3,4-dihydro-2H-chromene-4-carbonyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide.
What is the SMILES notation for 4-[amino-[1-(3,4-dihydro-2H-chromene-4-carbonyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide?
The canonical SMILES for 4-[amino-[1-(3,4-dihydro-2H-chromene-4-carbonyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide is NC(c1ccc(C(=O)Nc2ccncc2)cc1)C1CCCN1C(=O)C1CCOc2ccccc21.
What is the InChIKey of 4-[amino-[1-(3,4-dihydro-2H-chromene-4-carbonyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide?
The InChIKey is YUCCBQXJURCYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c28-25(18-7-9-19(10-8-18)26(32)30-20-11-14-29-15-12-20)23-5-3-16-31(23)27(33)22-13-17-34-24-6-2-1-4-21(22)24/h1-2,4,6-12,14-15,22-23,25H,3,5,13,16-17,28H2,(H,29,30,32).
What are the key properties of 4-[amino-[1-(3,4-dihydro-2H-chromene-4-carbonyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide?
4-[amino-[1-(3,4-dihydro-2H-chromene-4-carbonyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide has a molecular weight of 456.55 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[1-(3,4-dihydro-2H-chromene-4-carbonyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 67537341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).