(3R)-3-(4,8-dimethoxyquinoline-2-carbonyl)-6-(2-methyltetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one

C27H26N6O5 — CID 69155101

IUPAC(3R)-3-(4,8-dimethoxyquinoline-2-carbonyl)-6-(2-methyltetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1cc(C(=O)[C@H]2C(=O)c3cc(-c4nnn(C)n4)ccc3OC23CCNCC3)nc2c(OC)cccc12
InChIInChI=1S/C27H26N6O5/c1-33-31-26(30-32-33)15-7-8-19-17(13-15)24(34)22(27(38-19)9-11-28-12-10-27)25(35)18-14-21(37-3)16-5-4-6-20(36-2)23(16)29-18/h4-8,13-14,22,28H,9-12H2,1-3H3/t22-/m1/s1
InChIKeyNMUKZWBKGLDLPA-JOCHJYFZSA-N
MW514.54 g/mol
LogP2.64
Rot. Bonds5

About (3R)-3-(4,8-dimethoxyquinoline-2-carbonyl)-6-(2-methyltetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one

(3R)-3-(4,8-dimethoxyquinoline-2-carbonyl)-6-(2-methyltetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 69155101) has the molecular formula C27H26N6O5 and a molecular weight of 514.54 g/mol. Its IUPAC name is (3R)-3-(4,8-dimethoxyquinoline-2-carbonyl)-6-(2-methyltetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name(3R)-3-(4,8-dimethoxyquinoline-2-carbonyl)-6-(2-methyltetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID69155101
Molecular FormulaC27H26N6O5
Molecular Weight514.54 g/mol
Exact Mass514.20
IUPAC Name(3R)-3-(4,8-dimethoxyquinoline-2-carbonyl)-6-(2-methyltetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1cc(C(=O)[C@H]2C(=O)c3cc(-c4nnn(C)n4)ccc3OC23CCNCC3)nc2c(OC)cccc12
InChIInChI=1S/C27H26N6O5/c1-33-31-26(30-32-33)15-7-8-19-17(13-15)24(34)22(27(38-19)9-11-28-12-10-27)25(35)18-14-21(37-3)16-5-4-6-20(36-2)23(16)29-18/h4-8,13-14,22,28H,9-12H2,1-3H3/t22-/m1/s1
InChIKeyNMUKZWBKGLDLPA-JOCHJYFZSA-N
XLogP2.64
TPSA130.35 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.54
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4,8-dimethoxyquinoline-2-carbonyl)-6-(2-methyltetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of (3R)-3-(4,8-dimethoxyquinoline-2-carbonyl)-6-(2-methyltetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one (CID 69155101) is (3R)-3-(4,8-dimethoxyquinoline-2-carbonyl)-6-(2-methyltetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for (3R)-3-(4,8-dimethoxyquinoline-2-carbonyl)-6-(2-methyltetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for (3R)-3-(4,8-dimethoxyquinoline-2-carbonyl)-6-(2-methyltetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one is COc1cc(C(=O)[C@H]2C(=O)c3cc(-c4nnn(C)n4)ccc3OC23CCNCC3)nc2c(OC)cccc12.
What is the InChIKey of (3R)-3-(4,8-dimethoxyquinoline-2-carbonyl)-6-(2-methyltetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is NMUKZWBKGLDLPA-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H26N6O5/c1-33-31-26(30-32-33)15-7-8-19-17(13-15)24(34)22(27(38-19)9-11-28-12-10-27)25(35)18-14-21(37-3)16-5-4-6-20(36-2)23(16)29-18/h4-8,13-14,22,28H,9-12H2,1-3H3/t22-/m1/s1.
What are the key properties of (3R)-3-(4,8-dimethoxyquinoline-2-carbonyl)-6-(2-methyltetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?
(3R)-3-(4,8-dimethoxyquinoline-2-carbonyl)-6-(2-methyltetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 514.54 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4,8-dimethoxyquinoline-2-carbonyl)-6-(2-methyltetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 69155101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).