N-[1-tert-butyl-1-[2-hydroxy-4-(7-methoxy-2-oxo-3,4-dihydro-1H-1,8-naphthyridin-3-yl)butyl]piperidin-1-ium-4-yl]carbamate

C23H36N4O5 — CID 68738657

IUPACN-[1-tert-butyl-1-[2-hydroxy-4-(7-methoxy-2-oxo-3,4-dihydro-1H-1,8-naphthyridin-3-yl)butyl]piperidin-1-ium-4-yl]carbamate
SMILESCOc1ccc2c(n1)NC(=O)C(CCC(O)C[N+]1(C(C)(C)C)CCC(NC(=O)[O-])CC1)C2
InChIInChI=1S/C23H36N4O5/c1-23(2,3)27(11-9-17(10-12-27)24-22(30)31)14-18(28)7-5-16-13-15-6-8-19(32-4)25-20(15)26-21(16)29/h6,8,16-18,24,28H,5,7,9-14H2,1-4H3,(H-,25,26,29,30,31)
InChIKeyUNQXIPLCNVFRIZ-UHFFFAOYSA-N
MW448.56 g/mol
LogP1.05
Rot. Bonds7

About N-[1-tert-butyl-1-[2-hydroxy-4-(7-methoxy-2-oxo-3,4-dihydro-1H-1,8-naphthyridin-3-yl)butyl]piperidin-1-ium-4-yl]carbamate

N-[1-tert-butyl-1-[2-hydroxy-4-(7-methoxy-2-oxo-3,4-dihydro-1H-1,8-naphthyridin-3-yl)butyl]piperidin-1-ium-4-yl]carbamate (PubChem CID 68738657) has the molecular formula C23H36N4O5 and a molecular weight of 448.56 g/mol. Its IUPAC name is N-[1-tert-butyl-1-[2-hydroxy-4-(7-methoxy-2-oxo-3,4-dihydro-1H-1,8-naphthyridin-3-yl)butyl]piperidin-1-ium-4-yl]carbamate.

Molecular Properties

Compound NameN-[1-tert-butyl-1-[2-hydroxy-4-(7-methoxy-2-oxo-3,4-dihydro-1H-1,8-naphthyridin-3-yl)butyl]piperidin-1-ium-4-yl]carbamate
PubChem CID68738657
Molecular FormulaC23H36N4O5
Molecular Weight448.56 g/mol
Exact Mass448.27
IUPAC NameN-[1-tert-butyl-1-[2-hydroxy-4-(7-methoxy-2-oxo-3,4-dihydro-1H-1,8-naphthyridin-3-yl)butyl]piperidin-1-ium-4-yl]carbamate
SMILESCOc1ccc2c(n1)NC(=O)C(CCC(O)C[N+]1(C(C)(C)C)CCC(NC(=O)[O-])CC1)C2
InChIInChI=1S/C23H36N4O5/c1-23(2,3)27(11-9-17(10-12-27)24-22(30)31)14-18(28)7-5-16-13-15-6-8-19(32-4)25-20(15)26-21(16)29/h6,8,16-18,24,28H,5,7,9-14H2,1-4H3,(H-,25,26,29,30,31)
InChIKeyUNQXIPLCNVFRIZ-UHFFFAOYSA-N
XLogP1.05
TPSA123.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-tert-butyl-1-[2-hydroxy-4-(7-methoxy-2-oxo-3,4-dihydro-1H-1,8-naphthyridin-3-yl)butyl]piperidin-1-ium-4-yl]carbamate?
The IUPAC name of N-[1-tert-butyl-1-[2-hydroxy-4-(7-methoxy-2-oxo-3,4-dihydro-1H-1,8-naphthyridin-3-yl)butyl]piperidin-1-ium-4-yl]carbamate (CID 68738657) is N-[1-tert-butyl-1-[2-hydroxy-4-(7-methoxy-2-oxo-3,4-dihydro-1H-1,8-naphthyridin-3-yl)butyl]piperidin-1-ium-4-yl]carbamate.
What is the SMILES notation for N-[1-tert-butyl-1-[2-hydroxy-4-(7-methoxy-2-oxo-3,4-dihydro-1H-1,8-naphthyridin-3-yl)butyl]piperidin-1-ium-4-yl]carbamate?
The canonical SMILES for N-[1-tert-butyl-1-[2-hydroxy-4-(7-methoxy-2-oxo-3,4-dihydro-1H-1,8-naphthyridin-3-yl)butyl]piperidin-1-ium-4-yl]carbamate is COc1ccc2c(n1)NC(=O)C(CCC(O)C[N+]1(C(C)(C)C)CCC(NC(=O)[O-])CC1)C2.
What is the InChIKey of N-[1-tert-butyl-1-[2-hydroxy-4-(7-methoxy-2-oxo-3,4-dihydro-1H-1,8-naphthyridin-3-yl)butyl]piperidin-1-ium-4-yl]carbamate?
The InChIKey is UNQXIPLCNVFRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O5/c1-23(2,3)27(11-9-17(10-12-27)24-22(30)31)14-18(28)7-5-16-13-15-6-8-19(32-4)25-20(15)26-21(16)29/h6,8,16-18,24,28H,5,7,9-14H2,1-4H3,(H-,25,26,29,30,31).
What are the key properties of N-[1-tert-butyl-1-[2-hydroxy-4-(7-methoxy-2-oxo-3,4-dihydro-1H-1,8-naphthyridin-3-yl)butyl]piperidin-1-ium-4-yl]carbamate?
N-[1-tert-butyl-1-[2-hydroxy-4-(7-methoxy-2-oxo-3,4-dihydro-1H-1,8-naphthyridin-3-yl)butyl]piperidin-1-ium-4-yl]carbamate has a molecular weight of 448.56 g/mol, XLogP of 1.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-tert-butyl-1-[2-hydroxy-4-(7-methoxy-2-oxo-3,4-dihydro-1H-1,8-naphthyridin-3-yl)butyl]piperidin-1-ium-4-yl]carbamate is sourced from PubChem (CID 68738657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).