ethyl (6R)-6-tert-butyl-2-chloro-3-(cyclopropylmethoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate

C23H27ClN2O4 — CID 138534424

IUPACethyl (6R)-6-tert-butyl-2-chloro-3-(cyclopropylmethoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1nc(Cl)c(OCC3CC3)cc1C[C@@H]2C(C)(C)C
InChIInChI=1S/C23H27ClN2O4/c1-5-29-22(28)15-11-26-16(10-17(15)27)20-14(9-19(26)23(2,3)4)8-18(21(24)25-20)30-12-13-6-7-13/h8,10-11,13,19H,5-7,9,12H2,1-4H3/t19-/m1/s1
InChIKeyAUXZRZNBFIPTLB-LJQANCHMSA-N
MW430.93 g/mol
LogP4.67
Rot. Bonds5

About ethyl (6R)-6-tert-butyl-2-chloro-3-(cyclopropylmethoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate

ethyl (6R)-6-tert-butyl-2-chloro-3-(cyclopropylmethoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate (PubChem CID 138534424) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is ethyl (6R)-6-tert-butyl-2-chloro-3-(cyclopropylmethoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-tert-butyl-2-chloro-3-(cyclopropylmethoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate
PubChem CID138534424
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Nameethyl (6R)-6-tert-butyl-2-chloro-3-(cyclopropylmethoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1nc(Cl)c(OCC3CC3)cc1C[C@@H]2C(C)(C)C
InChIInChI=1S/C23H27ClN2O4/c1-5-29-22(28)15-11-26-16(10-17(15)27)20-14(9-19(26)23(2,3)4)8-18(21(24)25-20)30-12-13-6-7-13/h8,10-11,13,19H,5-7,9,12H2,1-4H3/t19-/m1/s1
InChIKeyAUXZRZNBFIPTLB-LJQANCHMSA-N
XLogP4.67
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl (6S)-6-tert-butyl-3-(cyclopropylmethoxy)-2-methyl-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate
CID 142554047
(6S)-6-tert-butyl-2-chloro-3-(cyclopropylmethoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid
CID 138527645
ethyl (6S)-6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate
CID 138534419
ethyl 6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate
CID 175051309
6-tert-butyl-3-(cyclopropylmethoxy)-2,10-dioxo-5,6-dihydro-1H-pyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid
CID 138524026
ethyl (6S)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 142624528
ethyl 18-tert-butyl-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylate
CID 139462232
ethyl 9-(cyclopropylmethoxy)-6-ethyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 118251972
ethyl 6-tert-butyl-9-(4-hydroxybut-2-ynoxy)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 118252023
ethyl 6-tert-butyl-9-heptoxy-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 134425751
ethyl 6-tert-butyl-10-methoxy-9-(3-methoxycyclobutyl)oxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 134224029
ethyl 6-tert-butyl-10-methoxy-9-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 142401016

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-tert-butyl-2-chloro-3-(cyclopropylmethoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate?
The IUPAC name of ethyl (6R)-6-tert-butyl-2-chloro-3-(cyclopropylmethoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate (CID 138534424) is ethyl (6R)-6-tert-butyl-2-chloro-3-(cyclopropylmethoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate.
What is the SMILES notation for ethyl (6R)-6-tert-butyl-2-chloro-3-(cyclopropylmethoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate?
The canonical SMILES for ethyl (6R)-6-tert-butyl-2-chloro-3-(cyclopropylmethoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate is CCOC(=O)c1cn2c(cc1=O)-c1nc(Cl)c(OCC3CC3)cc1C[C@@H]2C(C)(C)C.
What is the InChIKey of ethyl (6R)-6-tert-butyl-2-chloro-3-(cyclopropylmethoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate?
The InChIKey is AUXZRZNBFIPTLB-LJQANCHMSA-N. The full InChI is InChI=1S/C23H27ClN2O4/c1-5-29-22(28)15-11-26-16(10-17(15)27)20-14(9-19(26)23(2,3)4)8-18(21(24)25-20)30-12-13-6-7-13/h8,10-11,13,19H,5-7,9,12H2,1-4H3/t19-/m1/s1.
What are the key properties of ethyl (6R)-6-tert-butyl-2-chloro-3-(cyclopropylmethoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate?
ethyl (6R)-6-tert-butyl-2-chloro-3-(cyclopropylmethoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate has a molecular weight of 430.93 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-tert-butyl-2-chloro-3-(cyclopropylmethoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate is sourced from PubChem (CID 138534424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).