7-methoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one

C21H28N6O3 — CID 7273007

IUPAC7-methoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one
SMILESCOCCn1nnnc1[C@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCC(C)CC1
InChIInChI=1S/C21H28N6O3/c1-14-6-8-26(9-7-14)19(20-23-24-25-27(20)10-11-29-2)17-12-15-4-5-16(30-3)13-18(15)22-21(17)28/h4-5,12-14,19H,6-11H2,1-3H3,(H,22,28)/t19-/m0/s1
InChIKeyJCPJIJPXBMOMBP-IBGZPJMESA-N
MW412.49 g/mol
LogP1.99
Rot. Bonds7

About 7-methoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one

7-methoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one (PubChem CID 7273007) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 7-methoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name7-methoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one
PubChem CID7273007
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Name7-methoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one
SMILESCOCCn1nnnc1[C@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCC(C)CC1
InChIInChI=1S/C21H28N6O3/c1-14-6-8-26(9-7-14)19(20-23-24-25-27(20)10-11-29-2)17-12-15-4-5-16(30-3)13-18(15)22-21(17)28/h4-5,12-14,19H,6-11H2,1-3H3,(H,22,28)/t19-/m0/s1
InChIKeyJCPJIJPXBMOMBP-IBGZPJMESA-N
XLogP1.99
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-methoxy-3-[[1-(2-methoxyethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one
CID 4985118
6,7-dimethoxy-3-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one
CID 40588778
6-methoxy-3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-quinolin-2-one
CID 3150361
3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 3187779
3-[(R)-(1-benzyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 1159946
3-[(S)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 1145897
8-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1161363
7-methoxy-3-[(R)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one
CID 1145902
ethyl 1-[[1-(2-methoxyethyl)tetrazol-5-yl]-(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate
CID 3187211
3-[(4-benzhydrylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 3150077
6-methoxy-3-[(S)-(4-methylpiperidin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 1147993
3-[(S)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-7-methoxy-1H-quinolin-2-one
CID 1375289

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one?
The IUPAC name of 7-methoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one (CID 7273007) is 7-methoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one.
What is the SMILES notation for 7-methoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one?
The canonical SMILES for 7-methoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one is COCCn1nnnc1[C@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCC(C)CC1.
What is the InChIKey of 7-methoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one?
The InChIKey is JCPJIJPXBMOMBP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H28N6O3/c1-14-6-8-26(9-7-14)19(20-23-24-25-27(20)10-11-29-2)17-12-15-4-5-16(30-3)13-18(15)22-21(17)28/h4-5,12-14,19H,6-11H2,1-3H3,(H,22,28)/t19-/m0/s1.
What are the key properties of 7-methoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one?
7-methoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one has a molecular weight of 412.49 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one is sourced from PubChem (CID 7273007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).