(6S)-6-tert-butyl-2-chloro-3-(cyclopropylmethoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid

C21H23ClN2O4 — CID 138527645

IUPAC(6S)-6-tert-butyl-2-chloro-3-(cyclopropylmethoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid
SMILESCC(C)(C)[C@@H]1Cc2cc(OCC3CC3)c(Cl)nc2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C21H23ClN2O4/c1-21(2,3)17-7-12-6-16(28-10-11-4-5-11)19(22)23-18(12)14-8-15(25)13(20(26)27)9-24(14)17/h6,8-9,11,17H,4-5,7,10H2,1-3H3,(H,26,27)/t17-/m0/s1
InChIKeyOERUXIYQWSPQPV-KRWDZBQOSA-N
MW402.88 g/mol
LogP4.19
Rot. Bonds4

About (6S)-6-tert-butyl-2-chloro-3-(cyclopropylmethoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid

(6S)-6-tert-butyl-2-chloro-3-(cyclopropylmethoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid (PubChem CID 138527645) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-chloro-3-(cyclopropylmethoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid.

Molecular Properties

Compound Name(6S)-6-tert-butyl-2-chloro-3-(cyclopropylmethoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid
PubChem CID138527645
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name(6S)-6-tert-butyl-2-chloro-3-(cyclopropylmethoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid
SMILESCC(C)(C)[C@@H]1Cc2cc(OCC3CC3)c(Cl)nc2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C21H23ClN2O4/c1-21(2,3)17-7-12-6-16(28-10-11-4-5-11)19(22)23-18(12)14-8-15(25)13(20(26)27)9-24(14)17/h6,8-9,11,17H,4-5,7,10H2,1-3H3,(H,26,27)/t17-/m0/s1
InChIKeyOERUXIYQWSPQPV-KRWDZBQOSA-N
XLogP4.19
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-2-chloro-3-(cyclopropylmethoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid?
The IUPAC name of (6S)-6-tert-butyl-2-chloro-3-(cyclopropylmethoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid (CID 138527645) is (6S)-6-tert-butyl-2-chloro-3-(cyclopropylmethoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid.
What is the SMILES notation for (6S)-6-tert-butyl-2-chloro-3-(cyclopropylmethoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid?
The canonical SMILES for (6S)-6-tert-butyl-2-chloro-3-(cyclopropylmethoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid is CC(C)(C)[C@@H]1Cc2cc(OCC3CC3)c(Cl)nc2-c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of (6S)-6-tert-butyl-2-chloro-3-(cyclopropylmethoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid?
The InChIKey is OERUXIYQWSPQPV-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-21(2,3)17-7-12-6-16(28-10-11-4-5-11)19(22)23-18(12)14-8-15(25)13(20(26)27)9-24(14)17/h6,8-9,11,17H,4-5,7,10H2,1-3H3,(H,26,27)/t17-/m0/s1.
What are the key properties of (6S)-6-tert-butyl-2-chloro-3-(cyclopropylmethoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid?
(6S)-6-tert-butyl-2-chloro-3-(cyclopropylmethoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid has a molecular weight of 402.88 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-tert-butyl-2-chloro-3-(cyclopropylmethoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid is sourced from PubChem (CID 138527645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).