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

C27H31N3O — CID 11464115

IUPACN-[4-[(4aR)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide
SMILESO=C(NCCCCN1CCN2c3ccccc3CC[C@@H]2C1)c1ccc2ccccc2c1
InChIInChI=1S/C27H31N3O/c31-27(24-12-11-21-7-1-2-9-23(21)19-24)28-15-5-6-16-29-17-18-30-25(20-29)14-13-22-8-3-4-10-26(22)30/h1-4,7-12,19,25H,5-6,13-18,20H2,(H,28,31)/t25-/m1/s1
InChIKeyKIVKVDKAEVGINM-RUZDIDTESA-N
MW413.57 g/mol
LogP4.49
Rot. Bonds6

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

N-[4-[(4aR)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide (PubChem CID 11464115) has the molecular formula C27H31N3O and a molecular weight of 413.57 g/mol. Its IUPAC name is N-[4-[(4aR)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(4aR)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide
PubChem CID11464115
Molecular FormulaC27H31N3O
Molecular Weight413.57 g/mol
Exact Mass413.25
IUPAC NameN-[4-[(4aR)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide
SMILESO=C(NCCCCN1CCN2c3ccccc3CC[C@@H]2C1)c1ccc2ccccc2c1
InChIInChI=1S/C27H31N3O/c31-27(24-12-11-21-7-1-2-9-23(21)19-24)28-15-5-6-16-29-17-18-30-25(20-29)14-13-22-8-3-4-10-26(22)30/h1-4,7-12,19,25H,5-6,13-18,20H2,(H,28,31)/t25-/m1/s1
InChIKeyKIVKVDKAEVGINM-RUZDIDTESA-N
XLogP4.49
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(4aR)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide?
The IUPAC name of N-[4-[(4aR)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide (CID 11464115) is N-[4-[(4aR)-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-[(4aR)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[4-[(4aR)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide is O=C(NCCCCN1CCN2c3ccccc3CC[C@@H]2C1)c1ccc2ccccc2c1.
What is the InChIKey of N-[4-[(4aR)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide?
The InChIKey is KIVKVDKAEVGINM-RUZDIDTESA-N. The full InChI is InChI=1S/C27H31N3O/c31-27(24-12-11-21-7-1-2-9-23(21)19-24)28-15-5-6-16-29-17-18-30-25(20-29)14-13-22-8-3-4-10-26(22)30/h1-4,7-12,19,25H,5-6,13-18,20H2,(H,28,31)/t25-/m1/s1.
What are the key properties of N-[4-[(4aR)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide?
N-[4-[(4aR)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide has a molecular weight of 413.57 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4aR)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide is sourced from PubChem (CID 11464115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).