(4aR,5S)-3-[(4-chlorophenyl)methyl]-9-methoxy-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C28H37ClN4O2 — CID 100898893

IUPAC(4aR,5S)-3-[(4-chlorophenyl)methyl]-9-methoxy-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCOc1ccc2c(c1)N1CCN(Cc3ccc(Cl)cc3)C[C@H]1[C@@H](C(=O)NCCN1CCCCC1)C2
InChIInChI=1S/C28H37ClN4O2/c1-35-24-10-7-22-17-25(28(34)30-11-14-31-12-3-2-4-13-31)27-20-32(15-16-33(27)26(22)18-24)19-21-5-8-23(29)9-6-21/h5-10,18,25,27H,2-4,11-17,19-20H2,1H3,(H,30,34)/t25-,27-/m0/s1
InChIKeyBXPSRSXZHBZHGX-BDYUSTAISA-N
MW497.08 g/mol
LogP3.81
Rot. Bonds7

About (4aR,5S)-3-[(4-chlorophenyl)methyl]-9-methoxy-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aR,5S)-3-[(4-chlorophenyl)methyl]-9-methoxy-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 100898893) has the molecular formula C28H37ClN4O2 and a molecular weight of 497.08 g/mol. Its IUPAC name is (4aR,5S)-3-[(4-chlorophenyl)methyl]-9-methoxy-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aR,5S)-3-[(4-chlorophenyl)methyl]-9-methoxy-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID100898893
Molecular FormulaC28H37ClN4O2
Molecular Weight497.08 g/mol
Exact Mass496.26
IUPAC Name(4aR,5S)-3-[(4-chlorophenyl)methyl]-9-methoxy-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCOc1ccc2c(c1)N1CCN(Cc3ccc(Cl)cc3)C[C@H]1[C@@H](C(=O)NCCN1CCCCC1)C2
InChIInChI=1S/C28H37ClN4O2/c1-35-24-10-7-22-17-25(28(34)30-11-14-31-12-3-2-4-13-31)27-20-32(15-16-33(27)26(22)18-24)19-21-5-8-23(29)9-6-21/h5-10,18,25,27H,2-4,11-17,19-20H2,1H3,(H,30,34)/t25-,27-/m0/s1
InChIKeyBXPSRSXZHBZHGX-BDYUSTAISA-N
XLogP3.81
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.08
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,5S)-3-[(4-chlorophenyl)methyl]-9-methoxy-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide with MolForge

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Related Compounds

(4aS,5R)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-(2-morpholin-4-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93125512
(4aS,5S)-N-benzyl-3-[(4-chlorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730501
(4aS,5R)-3-[(4-chlorophenyl)methyl]-9-methoxy-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93125508
(4aS,5R)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-[2-(4-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119851
(4aR,5S)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-[2-(4-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728738
(4aR,5R)-9-methoxy-3-(2-morpholin-4-yl-2-oxoethyl)-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100898948
(4aS,5R)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-(3-methylbutyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93125522
(4aS,5S)-N,3-bis[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728717
3-[(4-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42800911
(4aS,5R)-3-(4-fluorophenyl)-9-methoxy-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93125486
(4aR,5R)-N-benzyl-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100897833
(4aS,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728740

Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-3-[(4-chlorophenyl)methyl]-9-methoxy-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aR,5S)-3-[(4-chlorophenyl)methyl]-9-methoxy-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 100898893) is (4aR,5S)-3-[(4-chlorophenyl)methyl]-9-methoxy-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aR,5S)-3-[(4-chlorophenyl)methyl]-9-methoxy-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aR,5S)-3-[(4-chlorophenyl)methyl]-9-methoxy-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is COc1ccc2c(c1)N1CCN(Cc3ccc(Cl)cc3)C[C@H]1[C@@H](C(=O)NCCN1CCCCC1)C2.
What is the InChIKey of (4aR,5S)-3-[(4-chlorophenyl)methyl]-9-methoxy-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is BXPSRSXZHBZHGX-BDYUSTAISA-N. The full InChI is InChI=1S/C28H37ClN4O2/c1-35-24-10-7-22-17-25(28(34)30-11-14-31-12-3-2-4-13-31)27-20-32(15-16-33(27)26(22)18-24)19-21-5-8-23(29)9-6-21/h5-10,18,25,27H,2-4,11-17,19-20H2,1H3,(H,30,34)/t25-,27-/m0/s1.
What are the key properties of (4aR,5S)-3-[(4-chlorophenyl)methyl]-9-methoxy-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aR,5S)-3-[(4-chlorophenyl)methyl]-9-methoxy-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 497.08 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-3-[(4-chlorophenyl)methyl]-9-methoxy-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 100898893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).