(3S,6S,7R,8aR)-3-(4-aminobutyl)-N-(6-aminohexyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide

C26H41N5O5 — CID 23919074

IUPAC(3S,6S,7R,8aR)-3-(4-aminobutyl)-N-(6-aminohexyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
SMILESNCCCCCCNC(=O)[C@@H]1C[C@@H]2C(=O)N[C@@H](CCCCN)C(=O)N2[C@@H]1c1cccc(OCCO)c1
InChIInChI=1S/C26H41N5O5/c27-11-4-1-2-6-13-29-24(33)20-17-22-25(34)30-21(10-3-5-12-28)26(35)31(22)23(20)18-8-7-9-19(16-18)36-15-14-32/h7-9,16,20-23,32H,1-6,10-15,17,27-28H2,(H,29,33)(H,30,34)/t20-,21+,22-,23-/m1/s1
InChIKeySRKJANGPZVKZOJ-KAOXLYBCSA-N
MW503.64 g/mol
LogP0.58
Rot. Bonds15

About (3S,6S,7R,8aR)-3-(4-aminobutyl)-N-(6-aminohexyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide

(3S,6S,7R,8aR)-3-(4-aminobutyl)-N-(6-aminohexyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide (PubChem CID 23919074) has the molecular formula C26H41N5O5 and a molecular weight of 503.64 g/mol. Its IUPAC name is (3S,6S,7R,8aR)-3-(4-aminobutyl)-N-(6-aminohexyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name(3S,6S,7R,8aR)-3-(4-aminobutyl)-N-(6-aminohexyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
PubChem CID23919074
Molecular FormulaC26H41N5O5
Molecular Weight503.64 g/mol
Exact Mass503.31
IUPAC Name(3S,6S,7R,8aR)-3-(4-aminobutyl)-N-(6-aminohexyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
SMILESNCCCCCCNC(=O)[C@@H]1C[C@@H]2C(=O)N[C@@H](CCCCN)C(=O)N2[C@@H]1c1cccc(OCCO)c1
InChIInChI=1S/C26H41N5O5/c27-11-4-1-2-6-13-29-24(33)20-17-22-25(34)30-21(10-3-5-12-28)26(35)31(22)23(20)18-8-7-9-19(16-18)36-15-14-32/h7-9,16,20-23,32H,1-6,10-15,17,27-28H2,(H,29,33)(H,30,34)/t20-,21+,22-,23-/m1/s1
InChIKeySRKJANGPZVKZOJ-KAOXLYBCSA-N
XLogP0.58
TPSA160.01 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 50.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,6S,7R,8aR)-3-(4-aminobutyl)-N-(6-aminohexyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide with MolForge

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Related Compounds

(3S,6S,7R,8aR)-3-(4-acetamidobutyl)-N-(5-aminopentyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 23834871
(3R,5R,6S,9S)-N-(5-aminopentyl)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide
CID 23863724
(3S,6S,7R,8aR)-3-benzyl-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-N-[5-[(2-sulfanylacetyl)amino]pentyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 23806678
4-[(3S,6S,7R,8aR)-7-(6-aminohexylcarbamoyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]butyl-trimethylazanium
CID 23975059
(3R,5R,6S,9S)-N-[4-(dimethylamino)butyl]-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide
CID 24868970
(3S,6R,7S,8aS)-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-N-[6-[(2-sulfanylacetyl)amino]hexyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 23834876
(4-fluorophenyl) N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate
CID 126461061
N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide
CID 56851956
3-[3-(4-aminobutoxy)phenyl]piperidine-2,6-dione
CID 164540943
(3R,5R,6S,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-N-[6-[(2-sulfanylacetyl)amino]hexyl]-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide
CID 23947509
N-(3-aminopropyl)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
CID 175604220
2-[1-(4-chlorophenyl)-5-[3-(2-hydroxyethoxy)phenyl]-2-oxoimidazolidin-4-yl]ethanesulfonamide
CID 69044458

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,8aR)-3-(4-aminobutyl)-N-(6-aminohexyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
The IUPAC name of (3S,6S,7R,8aR)-3-(4-aminobutyl)-N-(6-aminohexyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide (CID 23919074) is (3S,6S,7R,8aR)-3-(4-aminobutyl)-N-(6-aminohexyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide.
What is the SMILES notation for (3S,6S,7R,8aR)-3-(4-aminobutyl)-N-(6-aminohexyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
The canonical SMILES for (3S,6S,7R,8aR)-3-(4-aminobutyl)-N-(6-aminohexyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide is NCCCCCCNC(=O)[C@@H]1C[C@@H]2C(=O)N[C@@H](CCCCN)C(=O)N2[C@@H]1c1cccc(OCCO)c1.
What is the InChIKey of (3S,6S,7R,8aR)-3-(4-aminobutyl)-N-(6-aminohexyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
The InChIKey is SRKJANGPZVKZOJ-KAOXLYBCSA-N. The full InChI is InChI=1S/C26H41N5O5/c27-11-4-1-2-6-13-29-24(33)20-17-22-25(34)30-21(10-3-5-12-28)26(35)31(22)23(20)18-8-7-9-19(16-18)36-15-14-32/h7-9,16,20-23,32H,1-6,10-15,17,27-28H2,(H,29,33)(H,30,34)/t20-,21+,22-,23-/m1/s1.
What are the key properties of (3S,6S,7R,8aR)-3-(4-aminobutyl)-N-(6-aminohexyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
(3S,6S,7R,8aR)-3-(4-aminobutyl)-N-(6-aminohexyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide has a molecular weight of 503.64 g/mol, XLogP of 0.58, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7R,8aR)-3-(4-aminobutyl)-N-(6-aminohexyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide is sourced from PubChem (CID 23919074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).