N-[4-[(4aS)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide

C28H33N3O2 — CID 11212939

IUPACN-[4-[(4aS)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide
SMILESCOc1ccc2c(c1)N1CCN(CCCCNC(=O)c3ccc4ccccc4c3)C[C@@H]1CC2
InChIInChI=1S/C28H33N3O2/c1-33-26-13-11-22-10-12-25-20-30(16-17-31(25)27(22)19-26)15-5-4-14-29-28(32)24-9-8-21-6-2-3-7-23(21)18-24/h2-3,6-9,11,13,18-19,25H,4-5,10,12,14-17,20H2,1H3,(H,29,32)/t25-/m0/s1
InChIKeyFLDRISVQKHOVEE-VWLOTQADSA-N
MW443.59 g/mol
LogP4.50
Rot. Bonds7

About N-[4-[(4aS)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide

N-[4-[(4aS)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide (PubChem CID 11212939) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is N-[4-[(4aS)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(4aS)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide
PubChem CID11212939
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC NameN-[4-[(4aS)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide
SMILESCOc1ccc2c(c1)N1CCN(CCCCNC(=O)c3ccc4ccccc4c3)C[C@@H]1CC2
InChIInChI=1S/C28H33N3O2/c1-33-26-13-11-22-10-12-25-20-30(16-17-31(25)27(22)19-26)15-5-4-14-29-28(32)24-9-8-21-6-2-3-7-23(21)18-24/h2-3,6-9,11,13,18-19,25H,4-5,10,12,14-17,20H2,1H3,(H,29,32)/t25-/m0/s1
InChIKeyFLDRISVQKHOVEE-VWLOTQADSA-N
XLogP4.50
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4aS)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide?
The IUPAC name of N-[4-[(4aS)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide (CID 11212939) is N-[4-[(4aS)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[4-[(4aS)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[4-[(4aS)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide is COc1ccc2c(c1)N1CCN(CCCCNC(=O)c3ccc4ccccc4c3)C[C@@H]1CC2.
What is the InChIKey of N-[4-[(4aS)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide?
The InChIKey is FLDRISVQKHOVEE-VWLOTQADSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-33-26-13-11-22-10-12-25-20-30(16-17-31(25)27(22)19-26)15-5-4-14-29-28(32)24-9-8-21-6-2-3-7-23(21)18-24/h2-3,6-9,11,13,18-19,25H,4-5,10,12,14-17,20H2,1H3,(H,29,32)/t25-/m0/s1.
What are the key properties of N-[4-[(4aS)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide?
N-[4-[(4aS)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide has a molecular weight of 443.59 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4aS)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide is sourced from PubChem (CID 11212939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).