methyl (3R,4aR,5R,7S)-7-cyclopentyl-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate

C34H53N3O6 — CID 56589334

IUPACmethyl (3R,4aR,5R,7S)-7-cyclopentyl-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
SMILESCCCCCCCCN1C(=O)[C@@H](CC(=O)N2CCN(C(=O)C3CC3)CC2)C[C@@]2(C(=O)OC)C1=C[C@H](C1CCCC1)O[C@@H]2C
InChIInChI=1S/C34H53N3O6/c1-4-5-6-7-8-11-16-37-29-22-28(25-12-9-10-13-25)43-24(2)34(29,33(41)42-3)23-27(32(37)40)21-30(38)35-17-19-36(20-18-35)31(39)26-14-15-26/h22,24-28H,4-21,23H2,1-3H3/t24-,27+,28-,34+/m1/s1
InChIKeyMRRROHBNKJNCGN-OBUXTLPBSA-N
MW599.81 g/mol
LogP4.69
Rot. Bonds12

About methyl (3R,4aR,5R,7S)-7-cyclopentyl-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate

methyl (3R,4aR,5R,7S)-7-cyclopentyl-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate (PubChem CID 56589334) has the molecular formula C34H53N3O6 and a molecular weight of 599.81 g/mol. Its IUPAC name is methyl (3R,4aR,5R,7S)-7-cyclopentyl-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4aR,5R,7S)-7-cyclopentyl-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
PubChem CID56589334
Molecular FormulaC34H53N3O6
Molecular Weight599.81 g/mol
Exact Mass599.39
IUPAC Namemethyl (3R,4aR,5R,7S)-7-cyclopentyl-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
SMILESCCCCCCCCN1C(=O)[C@@H](CC(=O)N2CCN(C(=O)C3CC3)CC2)C[C@@]2(C(=O)OC)C1=C[C@H](C1CCCC1)O[C@@H]2C
InChIInChI=1S/C34H53N3O6/c1-4-5-6-7-8-11-16-37-29-22-28(25-12-9-10-13-25)43-24(2)34(29,33(41)42-3)23-27(32(37)40)21-30(38)35-17-19-36(20-18-35)31(39)26-14-15-26/h22,24-28H,4-21,23H2,1-3H3/t24-,27+,28-,34+/m1/s1
InChIKeyMRRROHBNKJNCGN-OBUXTLPBSA-N
XLogP4.69
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.81
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3R,4aR,5R,7S)-7-cyclopentyl-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4aR,5R,7S)-7-cyclopentyl-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?
The IUPAC name of methyl (3R,4aR,5R,7S)-7-cyclopentyl-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate (CID 56589334) is methyl (3R,4aR,5R,7S)-7-cyclopentyl-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate.
What is the SMILES notation for methyl (3R,4aR,5R,7S)-7-cyclopentyl-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?
The canonical SMILES for methyl (3R,4aR,5R,7S)-7-cyclopentyl-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate is CCCCCCCCN1C(=O)[C@@H](CC(=O)N2CCN(C(=O)C3CC3)CC2)C[C@@]2(C(=O)OC)C1=C[C@H](C1CCCC1)O[C@@H]2C.
What is the InChIKey of methyl (3R,4aR,5R,7S)-7-cyclopentyl-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?
The InChIKey is MRRROHBNKJNCGN-OBUXTLPBSA-N. The full InChI is InChI=1S/C34H53N3O6/c1-4-5-6-7-8-11-16-37-29-22-28(25-12-9-10-13-25)43-24(2)34(29,33(41)42-3)23-27(32(37)40)21-30(38)35-17-19-36(20-18-35)31(39)26-14-15-26/h22,24-28H,4-21,23H2,1-3H3/t24-,27+,28-,34+/m1/s1.
What are the key properties of methyl (3R,4aR,5R,7S)-7-cyclopentyl-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?
methyl (3R,4aR,5R,7S)-7-cyclopentyl-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate has a molecular weight of 599.81 g/mol, XLogP of 4.69, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4aR,5R,7S)-7-cyclopentyl-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate is sourced from PubChem (CID 56589334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).