3-[[2-hydroxyethyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]butyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one

C27H34N6O3 — CID 3203691

IUPAC3-[[2-hydroxyethyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]butyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCCCC(c1nnnn1Cc1ccc(OC)cc1)N(CCO)Cc1cc2c(C)ccc(C)c2[nH]c1=O
InChIInChI=1S/C27H34N6O3/c1-5-6-24(26-29-30-31-33(26)16-20-9-11-22(36-4)12-10-20)32(13-14-34)17-21-15-23-18(2)7-8-19(3)25(23)28-27(21)35/h7-12,15,24,34H,5-6,13-14,16-17H2,1-4H3,(H,28,35)
InChIKeyNNULZZBXQJLFNC-UHFFFAOYSA-N
MW490.61 g/mol
LogP3.52
Rot. Bonds11

About 3-[[2-hydroxyethyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]butyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one

3-[[2-hydroxyethyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]butyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 3203691) has the molecular formula C27H34N6O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is 3-[[2-hydroxyethyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]butyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[2-hydroxyethyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]butyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
PubChem CID3203691
Molecular FormulaC27H34N6O3
Molecular Weight490.61 g/mol
Exact Mass490.27
IUPAC Name3-[[2-hydroxyethyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]butyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCCCC(c1nnnn1Cc1ccc(OC)cc1)N(CCO)Cc1cc2c(C)ccc(C)c2[nH]c1=O
InChIInChI=1S/C27H34N6O3/c1-5-6-24(26-29-30-31-33(26)16-20-9-11-22(36-4)12-10-20)32(13-14-34)17-21-15-23-18(2)7-8-19(3)25(23)28-27(21)35/h7-12,15,24,34H,5-6,13-14,16-17H2,1-4H3,(H,28,35)
InChIKeyNNULZZBXQJLFNC-UHFFFAOYSA-N
XLogP3.52
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(2-methoxyphenyl)methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1465283
3-[[2-hydroxyethyl-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1079800
ethyl 2-[5-[1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-hydroxyethyl)amino]-2-methylpropyl]tetrazol-1-yl]acetate
CID 3203393
3-[[benzyl-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1465016
5,8-dimethyl-3-[[2-phenylethyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one
CID 3200116
3-[[[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1465204
3-[[[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-[(4-methylphenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 98103672
3-[[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3199773
3-[[[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1465460
3-[[(4-methoxyphenyl)methyl-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1464556
3-[[(1-benzyltetrazol-5-yl)methyl-(2-hydroxyethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1464227
3-[[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl-[2-(2-methylphenyl)ethyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3201205

Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxyethyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]butyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[2-hydroxyethyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]butyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 3203691) is 3-[[2-hydroxyethyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]butyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[2-hydroxyethyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]butyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[2-hydroxyethyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]butyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one is CCCC(c1nnnn1Cc1ccc(OC)cc1)N(CCO)Cc1cc2c(C)ccc(C)c2[nH]c1=O.
What is the InChIKey of 3-[[2-hydroxyethyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]butyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The InChIKey is NNULZZBXQJLFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3/c1-5-6-24(26-29-30-31-33(26)16-20-9-11-22(36-4)12-10-20)32(13-14-34)17-21-15-23-18(2)7-8-19(3)25(23)28-27(21)35/h7-12,15,24,34H,5-6,13-14,16-17H2,1-4H3,(H,28,35).
What are the key properties of 3-[[2-hydroxyethyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]butyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
3-[[2-hydroxyethyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]butyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 490.61 g/mol, XLogP of 3.52, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxyethyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]butyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3203691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).