(3S,6R)-6-[[(2S,10R,10aR)-10-methyl-4-oxo-2-phenyl-1,2,3,10a-tetrahydropyrimido[1,2-a]indol-10-yl]methyl]-3-(cyclohexylmethyl)-1-hydroxypiperazine-2,5-dione

C30H36N4O4 — CID 139588722

IUPAC(3S,6R)-6-[[(2S,10R,10aR)-10-methyl-4-oxo-2-phenyl-1,2,3,10a-tetrahydropyrimido[1,2-a]indol-10-yl]methyl]-3-(cyclohexylmethyl)-1-hydroxypiperazine-2,5-dione
SMILESC[C@@]1(C[C@@H]2C(=O)N[C@@H](CC3CCCCC3)C(=O)N2O)c2ccccc2N2C(=O)C[C@@H](c3ccccc3)N[C@H]21
InChIInChI=1S/C30H36N4O4/c1-30(18-25-27(36)31-23(28(37)34(25)38)16-19-10-4-2-5-11-19)21-14-8-9-15-24(21)33-26(35)17-22(32-29(30)33)20-12-6-3-7-13-20/h3,6-9,12-15,19,22-23,25,29,32,38H,2,4-5,10-11,16-18H2,1H3,(H,31,36)/t22-,23-,25+,29+,30+/m0/s1
InChIKeySYRKXVJXAYRATF-OEBFQYBYSA-N
MW516.64 g/mol
LogP3.80
Rot. Bonds5

About (3S,6R)-6-[[(2S,10R,10aR)-10-methyl-4-oxo-2-phenyl-1,2,3,10a-tetrahydropyrimido[1,2-a]indol-10-yl]methyl]-3-(cyclohexylmethyl)-1-hydroxypiperazine-2,5-dione

(3S,6R)-6-[[(2S,10R,10aR)-10-methyl-4-oxo-2-phenyl-1,2,3,10a-tetrahydropyrimido[1,2-a]indol-10-yl]methyl]-3-(cyclohexylmethyl)-1-hydroxypiperazine-2,5-dione (PubChem CID 139588722) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is (3S,6R)-6-[[(2S,10R,10aR)-10-methyl-4-oxo-2-phenyl-1,2,3,10a-tetrahydropyrimido[1,2-a]indol-10-yl]methyl]-3-(cyclohexylmethyl)-1-hydroxypiperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6R)-6-[[(2S,10R,10aR)-10-methyl-4-oxo-2-phenyl-1,2,3,10a-tetrahydropyrimido[1,2-a]indol-10-yl]methyl]-3-(cyclohexylmethyl)-1-hydroxypiperazine-2,5-dione
PubChem CID139588722
Molecular FormulaC30H36N4O4
Molecular Weight516.64 g/mol
Exact Mass516.27
IUPAC Name(3S,6R)-6-[[(2S,10R,10aR)-10-methyl-4-oxo-2-phenyl-1,2,3,10a-tetrahydropyrimido[1,2-a]indol-10-yl]methyl]-3-(cyclohexylmethyl)-1-hydroxypiperazine-2,5-dione
SMILESC[C@@]1(C[C@@H]2C(=O)N[C@@H](CC3CCCCC3)C(=O)N2O)c2ccccc2N2C(=O)C[C@@H](c3ccccc3)N[C@H]21
InChIInChI=1S/C30H36N4O4/c1-30(18-25-27(36)31-23(28(37)34(25)38)16-19-10-4-2-5-11-19)21-14-8-9-15-24(21)33-26(35)17-22(32-29(30)33)20-12-6-3-7-13-20/h3,6-9,12-15,19,22-23,25,29,32,38H,2,4-5,10-11,16-18H2,1H3,(H,31,36)/t22-,23-,25+,29+,30+/m0/s1
InChIKeySYRKXVJXAYRATF-OEBFQYBYSA-N
XLogP3.80
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,6R)-6-[[(2S,10R,10aR)-10-methyl-4-oxo-2-phenyl-1,2,3,10a-tetrahydropyrimido[1,2-a]indol-10-yl]methyl]-3-(cyclohexylmethyl)-1-hydroxypiperazine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-[[(2S,10R,10aR)-10-methyl-4-oxo-2-phenyl-1,2,3,10a-tetrahydropyrimido[1,2-a]indol-10-yl]methyl]-3-(cyclohexylmethyl)-1-hydroxypiperazine-2,5-dione?
The IUPAC name of (3S,6R)-6-[[(2S,10R,10aR)-10-methyl-4-oxo-2-phenyl-1,2,3,10a-tetrahydropyrimido[1,2-a]indol-10-yl]methyl]-3-(cyclohexylmethyl)-1-hydroxypiperazine-2,5-dione (CID 139588722) is (3S,6R)-6-[[(2S,10R,10aR)-10-methyl-4-oxo-2-phenyl-1,2,3,10a-tetrahydropyrimido[1,2-a]indol-10-yl]methyl]-3-(cyclohexylmethyl)-1-hydroxypiperazine-2,5-dione.
What is the SMILES notation for (3S,6R)-6-[[(2S,10R,10aR)-10-methyl-4-oxo-2-phenyl-1,2,3,10a-tetrahydropyrimido[1,2-a]indol-10-yl]methyl]-3-(cyclohexylmethyl)-1-hydroxypiperazine-2,5-dione?
The canonical SMILES for (3S,6R)-6-[[(2S,10R,10aR)-10-methyl-4-oxo-2-phenyl-1,2,3,10a-tetrahydropyrimido[1,2-a]indol-10-yl]methyl]-3-(cyclohexylmethyl)-1-hydroxypiperazine-2,5-dione is C[C@@]1(C[C@@H]2C(=O)N[C@@H](CC3CCCCC3)C(=O)N2O)c2ccccc2N2C(=O)C[C@@H](c3ccccc3)N[C@H]21.
What is the InChIKey of (3S,6R)-6-[[(2S,10R,10aR)-10-methyl-4-oxo-2-phenyl-1,2,3,10a-tetrahydropyrimido[1,2-a]indol-10-yl]methyl]-3-(cyclohexylmethyl)-1-hydroxypiperazine-2,5-dione?
The InChIKey is SYRKXVJXAYRATF-OEBFQYBYSA-N. The full InChI is InChI=1S/C30H36N4O4/c1-30(18-25-27(36)31-23(28(37)34(25)38)16-19-10-4-2-5-11-19)21-14-8-9-15-24(21)33-26(35)17-22(32-29(30)33)20-12-6-3-7-13-20/h3,6-9,12-15,19,22-23,25,29,32,38H,2,4-5,10-11,16-18H2,1H3,(H,31,36)/t22-,23-,25+,29+,30+/m0/s1.
What are the key properties of (3S,6R)-6-[[(2S,10R,10aR)-10-methyl-4-oxo-2-phenyl-1,2,3,10a-tetrahydropyrimido[1,2-a]indol-10-yl]methyl]-3-(cyclohexylmethyl)-1-hydroxypiperazine-2,5-dione?
(3S,6R)-6-[[(2S,10R,10aR)-10-methyl-4-oxo-2-phenyl-1,2,3,10a-tetrahydropyrimido[1,2-a]indol-10-yl]methyl]-3-(cyclohexylmethyl)-1-hydroxypiperazine-2,5-dione has a molecular weight of 516.64 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-[[(2S,10R,10aR)-10-methyl-4-oxo-2-phenyl-1,2,3,10a-tetrahydropyrimido[1,2-a]indol-10-yl]methyl]-3-(cyclohexylmethyl)-1-hydroxypiperazine-2,5-dione is sourced from PubChem (CID 139588722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).