3-[(R)-(1-tert-butyltetrazol-5-yl)-[(4-chlorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one

C28H33ClN6O3 — CID 124898135

IUPAC3-[(R)-(1-tert-butyltetrazol-5-yl)-[(4-chlorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N(Cc3ccc(Cl)cc3)C[C@H]3CCCO3)cc2c1
InChIInChI=1S/C28H33ClN6O3/c1-28(2,3)35-26(31-32-33-35)25(23-15-19-14-21(37-4)11-12-24(19)30-27(23)36)34(17-22-6-5-13-38-22)16-18-7-9-20(29)10-8-18/h7-12,14-15,22,25H,5-6,13,16-17H2,1-4H3,(H,30,36)/t22-,25-/m1/s1
InChIKeyDIETXQZYZNFHHS-RCZVLFRGSA-N
MW537.06 g/mol
LogP4.70
Rot. Bonds8

About 3-[(R)-(1-tert-butyltetrazol-5-yl)-[(4-chlorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one

3-[(R)-(1-tert-butyltetrazol-5-yl)-[(4-chlorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 124898135) has the molecular formula C28H33ClN6O3 and a molecular weight of 537.06 g/mol. Its IUPAC name is 3-[(R)-(1-tert-butyltetrazol-5-yl)-[(4-chlorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(R)-(1-tert-butyltetrazol-5-yl)-[(4-chlorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
PubChem CID124898135
Molecular FormulaC28H33ClN6O3
Molecular Weight537.06 g/mol
Exact Mass536.23
IUPAC Name3-[(R)-(1-tert-butyltetrazol-5-yl)-[(4-chlorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N(Cc3ccc(Cl)cc3)C[C@H]3CCCO3)cc2c1
InChIInChI=1S/C28H33ClN6O3/c1-28(2,3)35-26(31-32-33-35)25(23-15-19-14-21(37-4)11-12-24(19)30-27(23)36)34(17-22-6-5-13-38-22)16-18-7-9-20(29)10-8-18/h7-12,14-15,22,25H,5-6,13,16-17H2,1-4H3,(H,30,36)/t22-,25-/m1/s1
InChIKeyDIETXQZYZNFHHS-RCZVLFRGSA-N
XLogP4.70
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.06
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[(R)-(1-tert-butyltetrazol-5-yl)-[(4-chlorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 124900277
3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1074229
3-[(R)-(1-tert-butyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 6551546
6-methoxy-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 6551545
3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one
CID 3150378
3-[(R)-[(4-chlorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 124900329
3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 1173633
3-[(S)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 28608281
6-ethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 124898312
3-[[(4-chlorophenyl)methyl-(oxolan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 3862327
3-[(1-cyclohexyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3187280
(1S)-1-(1-tert-butyltetrazol-5-yl)-N-[(4-chlorophenyl)methyl]-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]methanamine
CID 124764168

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(1-tert-butyltetrazol-5-yl)-[(4-chlorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(R)-(1-tert-butyltetrazol-5-yl)-[(4-chlorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one (CID 124898135) is 3-[(R)-(1-tert-butyltetrazol-5-yl)-[(4-chlorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(R)-(1-tert-butyltetrazol-5-yl)-[(4-chlorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(R)-(1-tert-butyltetrazol-5-yl)-[(4-chlorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one is COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N(Cc3ccc(Cl)cc3)C[C@H]3CCCO3)cc2c1.
What is the InChIKey of 3-[(R)-(1-tert-butyltetrazol-5-yl)-[(4-chlorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one?
The InChIKey is DIETXQZYZNFHHS-RCZVLFRGSA-N. The full InChI is InChI=1S/C28H33ClN6O3/c1-28(2,3)35-26(31-32-33-35)25(23-15-19-14-21(37-4)11-12-24(19)30-27(23)36)34(17-22-6-5-13-38-22)16-18-7-9-20(29)10-8-18/h7-12,14-15,22,25H,5-6,13,16-17H2,1-4H3,(H,30,36)/t22-,25-/m1/s1.
What are the key properties of 3-[(R)-(1-tert-butyltetrazol-5-yl)-[(4-chlorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one?
3-[(R)-(1-tert-butyltetrazol-5-yl)-[(4-chlorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 537.06 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-(1-tert-butyltetrazol-5-yl)-[(4-chlorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 124898135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).