2-amino-N-[1-[3-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propyl]piperidin-4-yl]benzamide

C27H31N3O4 — CID 20502650

IUPAC2-amino-N-[1-[3-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propyl]piperidin-4-yl]benzamide
SMILESNc1ccccc1C(=O)NC1CCN(CCCOc2ccc3c4c(c(=O)oc3c2)CCC4)CC1
InChIInChI=1S/C27H31N3O4/c28-24-8-2-1-5-23(24)26(31)29-18-11-14-30(15-12-18)13-4-16-33-19-9-10-21-20-6-3-7-22(20)27(32)34-25(21)17-19/h1-2,5,8-10,17-18H,3-4,6-7,11-16,28H2,(H,29,31)
InChIKeyRWKXQZMZCDWFSG-UHFFFAOYSA-N
MW461.56 g/mol
LogP3.53
Rot. Bonds7

About 2-amino-N-[1-[3-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propyl]piperidin-4-yl]benzamide

2-amino-N-[1-[3-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propyl]piperidin-4-yl]benzamide (PubChem CID 20502650) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-amino-N-[1-[3-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name2-amino-N-[1-[3-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propyl]piperidin-4-yl]benzamide
PubChem CID20502650
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name2-amino-N-[1-[3-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propyl]piperidin-4-yl]benzamide
SMILESNc1ccccc1C(=O)NC1CCN(CCCOc2ccc3c4c(c(=O)oc3c2)CCC4)CC1
InChIInChI=1S/C27H31N3O4/c28-24-8-2-1-5-23(24)26(31)29-18-11-14-30(15-12-18)13-4-16-33-19-9-10-21-20-6-3-7-22(20)27(32)34-25(21)17-19/h1-2,5,8-10,17-18H,3-4,6-7,11-16,28H2,(H,29,31)
InChIKeyRWKXQZMZCDWFSG-UHFFFAOYSA-N
XLogP3.53
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[1-[3-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propyl]piperidin-4-yl]benzamide;hydrochloride
CID 20502651
7-[3-(4-aminopiperidin-1-yl)propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;dihydrochloride
CID 20502647
3-[4-(4-benzylpiperidin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one;hydrochloride
CID 90357370
3-[4-(4-benzylpiperazin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 78427207
4-tert-butyl-N-[1-[3-(3,4-dimethyl-2-oxochromen-7-yl)oxypropyl]piperidin-4-yl]benzamide
CID 20539723
N-[1-(2-hydroxyethyl)piperidin-4-yl]-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide
CID 171913376
3-[3-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]propoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 78427079
N-(3-morpholin-4-ylpropyl)-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide
CID 4908914
2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid
CID 20990096
4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]butanoic acid
CID 20991440
2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzoic acid
CID 20987124
3-[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one;dihydrochloride
CID 90357172

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[3-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propyl]piperidin-4-yl]benzamide?
The IUPAC name of 2-amino-N-[1-[3-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propyl]piperidin-4-yl]benzamide (CID 20502650) is 2-amino-N-[1-[3-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 2-amino-N-[1-[3-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propyl]piperidin-4-yl]benzamide?
The canonical SMILES for 2-amino-N-[1-[3-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propyl]piperidin-4-yl]benzamide is Nc1ccccc1C(=O)NC1CCN(CCCOc2ccc3c4c(c(=O)oc3c2)CCC4)CC1.
What is the InChIKey of 2-amino-N-[1-[3-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propyl]piperidin-4-yl]benzamide?
The InChIKey is RWKXQZMZCDWFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c28-24-8-2-1-5-23(24)26(31)29-18-11-14-30(15-12-18)13-4-16-33-19-9-10-21-20-6-3-7-22(20)27(32)34-25(21)17-19/h1-2,5,8-10,17-18H,3-4,6-7,11-16,28H2,(H,29,31).
What are the key properties of 2-amino-N-[1-[3-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propyl]piperidin-4-yl]benzamide?
2-amino-N-[1-[3-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propyl]piperidin-4-yl]benzamide has a molecular weight of 461.56 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-[3-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 20502650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).