1-[4-[2-(3-amino-9H-indeno[2,1-c]pyridin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one

C29H31N3O2 — CID 159648956

IUPAC1-[4-[2-(3-amino-9H-indeno[2,1-c]pyridin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
SMILESCCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3c2-c2ccccc2C3)cc1
InChIInChI=1S/C29H31N3O2/c1-3-32(4-2)19-24(33)14-16-27(34)21-12-9-20(10-13-21)11-15-26-28-23(18-31-29(26)30)17-22-7-5-6-8-25(22)28/h5-10,12-13,18,24,33H,3-4,14,16-17,19H2,1-2H3,(H2,30,31)
InChIKeyCMIFUDKTYXHKEC-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.30
Rot. Bonds8

About 1-[4-[2-(3-amino-9H-indeno[2,1-c]pyridin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one

1-[4-[2-(3-amino-9H-indeno[2,1-c]pyridin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one (PubChem CID 159648956) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-[4-[2-(3-amino-9H-indeno[2,1-c]pyridin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one.

Molecular Properties

Compound Name1-[4-[2-(3-amino-9H-indeno[2,1-c]pyridin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
PubChem CID159648956
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name1-[4-[2-(3-amino-9H-indeno[2,1-c]pyridin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
SMILESCCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3c2-c2ccccc2C3)cc1
InChIInChI=1S/C29H31N3O2/c1-3-32(4-2)19-24(33)14-16-27(34)21-12-9-20(10-13-21)11-15-26-28-23(18-31-29(26)30)17-22-7-5-6-8-25(22)28/h5-10,12-13,18,24,33H,3-4,14,16-17,19H2,1-2H3,(H2,30,31)
InChIKeyCMIFUDKTYXHKEC-UHFFFAOYSA-N
XLogP4.30
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
CID 159744608
1-[4-[2-[2-amino-4-(2-pyridin-2-ylethynyl)-3-pyridinyl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
CID 161093021
1-[4-[2-(3-amino-7-pyridin-4-ylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
CID 158910289
N-[3-[3-amino-4-[2-[4-[5-(diethylamino)-4-hydroxypentanoyl]phenyl]ethynyl]isoquinolin-6-yl]prop-2-ynyl]-N'-hydroxyhexanediamide
CID 160537649
1-[4-[2-[2-amino-4-[2-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]ethynyl]-3-pyridinyl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
CID 161093023
1-[4-[2-[6-chloro-3-(methylsulfonylmethyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
CID 159146547
1-[4-[2-(3-amino-6-tert-butylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;3-amino-4-[2-[4-[5-(diethylamino)-4-hydroxypentanoyl]phenyl]ethynyl]isoquinoline-6-carbonitrile;1-[4-[2-(3-amino-6,7-difluoroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-ethynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-methoxyisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-(trifluoromethyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
CID 161432256
4-[2-(2-amino-4-ethoxy-3-pyridinyl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134277070
4-[2-(3-amino-6-methoxyisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134276810
4-[2-[3-amino-7-(1H-pyrazol-5-yl)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134276930
1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one
CID 159955526
1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)pentan-1-one
CID 158366302

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-amino-9H-indeno[2,1-c]pyridin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one?
The IUPAC name of 1-[4-[2-(3-amino-9H-indeno[2,1-c]pyridin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one (CID 159648956) is 1-[4-[2-(3-amino-9H-indeno[2,1-c]pyridin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one.
What is the SMILES notation for 1-[4-[2-(3-amino-9H-indeno[2,1-c]pyridin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one?
The canonical SMILES for 1-[4-[2-(3-amino-9H-indeno[2,1-c]pyridin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one is CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3c2-c2ccccc2C3)cc1.
What is the InChIKey of 1-[4-[2-(3-amino-9H-indeno[2,1-c]pyridin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one?
The InChIKey is CMIFUDKTYXHKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-3-32(4-2)19-24(33)14-16-27(34)21-12-9-20(10-13-21)11-15-26-28-23(18-31-29(26)30)17-22-7-5-6-8-25(22)28/h5-10,12-13,18,24,33H,3-4,14,16-17,19H2,1-2H3,(H2,30,31).
What are the key properties of 1-[4-[2-(3-amino-9H-indeno[2,1-c]pyridin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one?
1-[4-[2-(3-amino-9H-indeno[2,1-c]pyridin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one has a molecular weight of 453.59 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-amino-9H-indeno[2,1-c]pyridin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one is sourced from PubChem (CID 159648956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).