tert-butyl 7-methyl-5-oxo-8-(3,4,5-trimethylpiperazin-1-yl)-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carboxylate

C25H35N3O4 — CID 139541552

IUPACtert-butyl 7-methyl-5-oxo-8-(3,4,5-trimethylpiperazin-1-yl)-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carboxylate
SMILESCc1c(N2CC(C)N(C)C(C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)OC(C)(C)C)CC3
InChIInChI=1S/C25H35N3O4/c1-15-12-28(13-16(2)26(15)7)21-9-8-19-18-10-11-27(24(30)32-25(4,5)6)14-20(18)23(29)31-22(19)17(21)3/h8-9,15-16H,10-14H2,1-7H3
InChIKeyUBRUXRCTLKCODA-UHFFFAOYSA-N
MW441.57 g/mol
LogP3.92
Rot. Bonds1

About tert-butyl 7-methyl-5-oxo-8-(3,4,5-trimethylpiperazin-1-yl)-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carboxylate

tert-butyl 7-methyl-5-oxo-8-(3,4,5-trimethylpiperazin-1-yl)-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carboxylate (PubChem CID 139541552) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is tert-butyl 7-methyl-5-oxo-8-(3,4,5-trimethylpiperazin-1-yl)-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-methyl-5-oxo-8-(3,4,5-trimethylpiperazin-1-yl)-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carboxylate
PubChem CID139541552
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Nametert-butyl 7-methyl-5-oxo-8-(3,4,5-trimethylpiperazin-1-yl)-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carboxylate
SMILESCc1c(N2CC(C)N(C)C(C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)OC(C)(C)C)CC3
InChIInChI=1S/C25H35N3O4/c1-15-12-28(13-16(2)26(15)7)21-9-8-19-18-10-11-27(24(30)32-25(4,5)6)14-20(18)23(29)31-22(19)17(21)3/h8-9,15-16H,10-14H2,1-7H3
InChIKeyUBRUXRCTLKCODA-UHFFFAOYSA-N
XLogP3.92
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[8-(3,4-dimethylpiperazin-1-yl)-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(trifluoromethyl)phenyl]methanesulfonamide
CID 167071261
N-[4-[8-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(trifluoromethoxy)phenyl]methanesulfonamide;methanesulfonamide
CID 157272847
tert-butyl 8-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114276683
N-[3-chloro-5-[7-methyl-8-(4-methylpiperazin-1-yl)-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]phenyl]methanesulfonamide
CID 155555841
tert-butyl 6,8-dimethyl-5-oxo-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
CID 168925701
1-O-tert-butyl 4-O-(4-methyl-6-oxobenzo[c]chromen-3-yl) piperidine-1,4-dicarboxylate
CID 4909483
tert-butyl 8-amino-5-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114276682
8-hydroxy-5-oxo-3-prop-2-enoxycarbonyl-2,4-dihydro-1H-chromeno[3,4-c]pyridine-7-carboxylic acid
CID 86290505
tert-butyl 2,3-bis(ethenyl)-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-6-carboxylate;ethane
CID 142428449
tert-butyl 5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 156776138
tert-butyl 7-cyclopropyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 162400665
tert-butyl 9-methyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 70583041

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-methyl-5-oxo-8-(3,4,5-trimethylpiperazin-1-yl)-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 7-methyl-5-oxo-8-(3,4,5-trimethylpiperazin-1-yl)-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carboxylate (CID 139541552) is tert-butyl 7-methyl-5-oxo-8-(3,4,5-trimethylpiperazin-1-yl)-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 7-methyl-5-oxo-8-(3,4,5-trimethylpiperazin-1-yl)-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 7-methyl-5-oxo-8-(3,4,5-trimethylpiperazin-1-yl)-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carboxylate is Cc1c(N2CC(C)N(C)C(C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)OC(C)(C)C)CC3.
What is the InChIKey of tert-butyl 7-methyl-5-oxo-8-(3,4,5-trimethylpiperazin-1-yl)-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carboxylate?
The InChIKey is UBRUXRCTLKCODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-15-12-28(13-16(2)26(15)7)21-9-8-19-18-10-11-27(24(30)32-25(4,5)6)14-20(18)23(29)31-22(19)17(21)3/h8-9,15-16H,10-14H2,1-7H3.
What are the key properties of tert-butyl 7-methyl-5-oxo-8-(3,4,5-trimethylpiperazin-1-yl)-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carboxylate?
tert-butyl 7-methyl-5-oxo-8-(3,4,5-trimethylpiperazin-1-yl)-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carboxylate has a molecular weight of 441.57 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-methyl-5-oxo-8-(3,4,5-trimethylpiperazin-1-yl)-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carboxylate is sourced from PubChem (CID 139541552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).