N-tert-butyl-6-[1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinoline-1-carboxamide

C27H37FN4O2 — CID 57469405

IUPACN-tert-butyl-6-[1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinoline-1-carboxamide
SMILESCOc1cc(F)ccc1N1CCN(C(C)c2ccc3c(c2)CCCN3C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C27H37FN4O2/c1-19(30-13-15-31(16-14-30)24-11-9-22(28)18-25(24)34-5)20-8-10-23-21(17-20)7-6-12-32(23)26(33)29-27(2,3)4/h8-11,17-19H,6-7,12-16H2,1-5H3,(H,29,33)
InChIKeyWVZBLNXMZTVGBR-UHFFFAOYSA-N
MW468.62 g/mol
LogP4.98
Rot. Bonds4

About N-tert-butyl-6-[1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinoline-1-carboxamide

N-tert-butyl-6-[1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinoline-1-carboxamide (PubChem CID 57469405) has the molecular formula C27H37FN4O2 and a molecular weight of 468.62 g/mol. Its IUPAC name is N-tert-butyl-6-[1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinoline-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-6-[1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinoline-1-carboxamide
PubChem CID57469405
Molecular FormulaC27H37FN4O2
Molecular Weight468.62 g/mol
Exact Mass468.29
IUPAC NameN-tert-butyl-6-[1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinoline-1-carboxamide
SMILESCOc1cc(F)ccc1N1CCN(C(C)c2ccc3c(c2)CCCN3C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C27H37FN4O2/c1-19(30-13-15-31(16-14-30)24-11-9-22(28)18-25(24)34-5)20-8-10-23-21(17-20)7-6-12-32(23)26(33)29-27(2,3)4/h8-11,17-19H,6-7,12-16H2,1-5H3,(H,29,33)
InChIKeyWVZBLNXMZTVGBR-UHFFFAOYSA-N
XLogP4.98
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6-[1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinoline-1-carboxamide?
The IUPAC name of N-tert-butyl-6-[1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinoline-1-carboxamide (CID 57469405) is N-tert-butyl-6-[1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinoline-1-carboxamide.
What is the SMILES notation for N-tert-butyl-6-[1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinoline-1-carboxamide?
The canonical SMILES for N-tert-butyl-6-[1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinoline-1-carboxamide is COc1cc(F)ccc1N1CCN(C(C)c2ccc3c(c2)CCCN3C(=O)NC(C)(C)C)CC1.
What is the InChIKey of N-tert-butyl-6-[1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinoline-1-carboxamide?
The InChIKey is WVZBLNXMZTVGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN4O2/c1-19(30-13-15-31(16-14-30)24-11-9-22(28)18-25(24)34-5)20-8-10-23-21(17-20)7-6-12-32(23)26(33)29-27(2,3)4/h8-11,17-19H,6-7,12-16H2,1-5H3,(H,29,33).
What are the key properties of N-tert-butyl-6-[1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinoline-1-carboxamide?
N-tert-butyl-6-[1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinoline-1-carboxamide has a molecular weight of 468.62 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6-[1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinoline-1-carboxamide is sourced from PubChem (CID 57469405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).