N-[4-[2-[(4aS)-8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]ethyl]cyclohexyl]naphthalene-2-carboxamide

C32H39N3O2 — CID 11191200

IUPACN-[4-[2-[(4aS)-8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]ethyl]cyclohexyl]naphthalene-2-carboxamide
SMILESCOc1ccc2c(c1)CC[C@H]1CN(CCC3CCC(NC(=O)c4ccc5ccccc5c4)CC3)CCN21
InChIInChI=1S/C32H39N3O2/c1-37-30-14-15-31-26(21-30)10-13-29-22-34(18-19-35(29)31)17-16-23-6-11-28(12-7-23)33-32(36)27-9-8-24-4-2-3-5-25(24)20-27/h2-5,8-9,14-15,20-21,23,28-29H,6-7,10-13,16-19,22H2,1H3,(H,33,36)/t23?,28?,29-/m0/s1
InChIKeyPTRAWPOMIAVCDX-XMJNPIQJSA-N
MW497.68 g/mol
LogP5.66
Rot. Bonds6

About N-[4-[2-[(4aS)-8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]ethyl]cyclohexyl]naphthalene-2-carboxamide

N-[4-[2-[(4aS)-8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]ethyl]cyclohexyl]naphthalene-2-carboxamide (PubChem CID 11191200) has the molecular formula C32H39N3O2 and a molecular weight of 497.68 g/mol. Its IUPAC name is N-[4-[2-[(4aS)-8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]ethyl]cyclohexyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[(4aS)-8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]ethyl]cyclohexyl]naphthalene-2-carboxamide
PubChem CID11191200
Molecular FormulaC32H39N3O2
Molecular Weight497.68 g/mol
Exact Mass497.30
IUPAC NameN-[4-[2-[(4aS)-8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]ethyl]cyclohexyl]naphthalene-2-carboxamide
SMILESCOc1ccc2c(c1)CC[C@H]1CN(CCC3CCC(NC(=O)c4ccc5ccccc5c4)CC3)CCN21
InChIInChI=1S/C32H39N3O2/c1-37-30-14-15-31-26(21-30)10-13-29-22-34(18-19-35(29)31)17-16-23-6-11-28(12-7-23)33-32(36)27-9-8-24-4-2-3-5-25(24)20-27/h2-5,8-9,14-15,20-21,23,28-29H,6-7,10-13,16-19,22H2,1H3,(H,33,36)/t23?,28?,29-/m0/s1
InChIKeyPTRAWPOMIAVCDX-XMJNPIQJSA-N
XLogP5.66
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(4aS)-8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]ethyl]cyclohexyl]naphthalene-2-carboxamide?
The IUPAC name of N-[4-[2-[(4aS)-8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]ethyl]cyclohexyl]naphthalene-2-carboxamide (CID 11191200) is N-[4-[2-[(4aS)-8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]ethyl]cyclohexyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[4-[2-[(4aS)-8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]ethyl]cyclohexyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[4-[2-[(4aS)-8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]ethyl]cyclohexyl]naphthalene-2-carboxamide is COc1ccc2c(c1)CC[C@H]1CN(CCC3CCC(NC(=O)c4ccc5ccccc5c4)CC3)CCN21.
What is the InChIKey of N-[4-[2-[(4aS)-8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]ethyl]cyclohexyl]naphthalene-2-carboxamide?
The InChIKey is PTRAWPOMIAVCDX-XMJNPIQJSA-N. The full InChI is InChI=1S/C32H39N3O2/c1-37-30-14-15-31-26(21-30)10-13-29-22-34(18-19-35(29)31)17-16-23-6-11-28(12-7-23)33-32(36)27-9-8-24-4-2-3-5-25(24)20-27/h2-5,8-9,14-15,20-21,23,28-29H,6-7,10-13,16-19,22H2,1H3,(H,33,36)/t23?,28?,29-/m0/s1.
What are the key properties of N-[4-[2-[(4aS)-8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]ethyl]cyclohexyl]naphthalene-2-carboxamide?
N-[4-[2-[(4aS)-8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]ethyl]cyclohexyl]naphthalene-2-carboxamide has a molecular weight of 497.68 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(4aS)-8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]ethyl]cyclohexyl]naphthalene-2-carboxamide is sourced from PubChem (CID 11191200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).