1-[(5S,8aS)-5-[(4-methoxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propylurea

C37H41N5O5 — CID 70993169

IUPAC1-[(5S,8aS)-5-[(4-methoxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propylurea
SMILESCCCN(C(=O)NCc1ccc(OC)cc1)N1CC(=O)N2[C@@H](Cc3ccc(OC)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21
InChIInChI=1S/C37H41N5O5/c1-4-20-40(37(45)38-22-27-14-18-31(47-3)19-15-27)41-25-35(43)42-33(21-26-12-16-30(46-2)17-13-26)36(44)39(24-34(41)42)23-29-10-7-9-28-8-5-6-11-32(28)29/h5-19,33-34H,4,20-25H2,1-3H3,(H,38,45)/t33-,34+/m0/s1
InChIKeySDPFAMXNYUATRF-SZAHLOSFSA-N
MW635.77 g/mol
LogP4.82
Rot. Bonds11

About 1-[(5S,8aS)-5-[(4-methoxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propylurea

1-[(5S,8aS)-5-[(4-methoxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propylurea (PubChem CID 70993169) has the molecular formula C37H41N5O5 and a molecular weight of 635.77 g/mol. Its IUPAC name is 1-[(5S,8aS)-5-[(4-methoxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propylurea.

Molecular Properties

Compound Name1-[(5S,8aS)-5-[(4-methoxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propylurea
PubChem CID70993169
Molecular FormulaC37H41N5O5
Molecular Weight635.77 g/mol
Exact Mass635.31
IUPAC Name1-[(5S,8aS)-5-[(4-methoxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propylurea
SMILESCCCN(C(=O)NCc1ccc(OC)cc1)N1CC(=O)N2[C@@H](Cc3ccc(OC)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21
InChIInChI=1S/C37H41N5O5/c1-4-20-40(37(45)38-22-27-14-18-31(47-3)19-15-27)41-25-35(43)42-33(21-26-12-16-30(46-2)17-13-26)36(44)39(24-34(41)42)23-29-10-7-9-28-8-5-6-11-32(28)29/h5-19,33-34H,4,20-25H2,1-3H3,(H,38,45)/t33-,34+/m0/s1
InChIKeySDPFAMXNYUATRF-SZAHLOSFSA-N
XLogP4.82
TPSA94.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.77
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(5S,8aS)-5-[[4-(2-hydroxyethoxy)phenyl]methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propylurea
CID 70993110
1-[(5S,8aS)-5-benzyl-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-prop-2-enylurea
CID 16725486
1-[(5S,8aS)-5-[(4-aminophenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propylurea
CID 89353630
N-[4-[[(5S,8aS)-1-[benzylcarbamoyl(propyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide
CID 16656945
1-[(5S,8aS)-5-[(4-aminophenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-prop-2-enylurea
CID 16656815
1-[(8aS)-5-[(4-hydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-propylurea
CID 71189306
1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-propylurea
CID 16725634
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-aminophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propylurea
CID 89168868
1-[(5S,8aS)-5-[(3,4-dihydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-methylurea
CID 16725771
1-[(5S,8aS)-5-[(3,4-dihydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-1-propylurea
CID 70993142
1-[(5S,8aS)-7-[[2-(dimethylamino)phenyl]methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea
CID 71132347
1-[(5S,8aS)-7-benzyl-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea
CID 71132941

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8aS)-5-[(4-methoxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propylurea?
The IUPAC name of 1-[(5S,8aS)-5-[(4-methoxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propylurea (CID 70993169) is 1-[(5S,8aS)-5-[(4-methoxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propylurea.
What is the SMILES notation for 1-[(5S,8aS)-5-[(4-methoxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propylurea?
The canonical SMILES for 1-[(5S,8aS)-5-[(4-methoxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propylurea is CCCN(C(=O)NCc1ccc(OC)cc1)N1CC(=O)N2[C@@H](Cc3ccc(OC)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21.
What is the InChIKey of 1-[(5S,8aS)-5-[(4-methoxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propylurea?
The InChIKey is SDPFAMXNYUATRF-SZAHLOSFSA-N. The full InChI is InChI=1S/C37H41N5O5/c1-4-20-40(37(45)38-22-27-14-18-31(47-3)19-15-27)41-25-35(43)42-33(21-26-12-16-30(46-2)17-13-26)36(44)39(24-34(41)42)23-29-10-7-9-28-8-5-6-11-32(28)29/h5-19,33-34H,4,20-25H2,1-3H3,(H,38,45)/t33-,34+/m0/s1.
What are the key properties of 1-[(5S,8aS)-5-[(4-methoxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propylurea?
1-[(5S,8aS)-5-[(4-methoxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propylurea has a molecular weight of 635.77 g/mol, XLogP of 4.82, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,8aS)-5-[(4-methoxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propylurea is sourced from PubChem (CID 70993169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).