methyl (3S)-2'-amino-7'-methyl-1-(2-methylpropyl)-2,5'-dioxo-6'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate

C27H31N3O6 — CID 41193935

IUPACmethyl (3S)-2'-amino-7'-methyl-1-(2-methylpropyl)-2,5'-dioxo-6'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate
SMILESCOC(=O)C1=C(N)Oc2cc(C)n(C[C@H]3CCCO3)c(=O)c2[C@]12C(=O)N(CC(C)C)c1ccccc12
InChIInChI=1S/C27H31N3O6/c1-15(2)13-30-19-10-6-5-9-18(19)27(26(30)33)21-20(36-23(28)22(27)25(32)34-4)12-16(3)29(24(21)31)14-17-8-7-11-35-17/h5-6,9-10,12,15,17H,7-8,11,13-14,28H2,1-4H3/t17-,27+/m1/s1
InChIKeyRRDQFYUVLAQLSG-CRYYWNKWSA-N
MW493.56 g/mol
LogP2.36
Rot. Bonds5

About methyl (3S)-2'-amino-7'-methyl-1-(2-methylpropyl)-2,5'-dioxo-6'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate

methyl (3S)-2'-amino-7'-methyl-1-(2-methylpropyl)-2,5'-dioxo-6'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate (PubChem CID 41193935) has the molecular formula C27H31N3O6 and a molecular weight of 493.56 g/mol. Its IUPAC name is methyl (3S)-2'-amino-7'-methyl-1-(2-methylpropyl)-2,5'-dioxo-6'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2'-amino-7'-methyl-1-(2-methylpropyl)-2,5'-dioxo-6'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate
PubChem CID41193935
Molecular FormulaC27H31N3O6
Molecular Weight493.56 g/mol
Exact Mass493.22
IUPAC Namemethyl (3S)-2'-amino-7'-methyl-1-(2-methylpropyl)-2,5'-dioxo-6'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate
SMILESCOC(=O)C1=C(N)Oc2cc(C)n(C[C@H]3CCCO3)c(=O)c2[C@]12C(=O)N(CC(C)C)c1ccccc12
InChIInChI=1S/C27H31N3O6/c1-15(2)13-30-19-10-6-5-9-18(19)27(26(30)33)21-20(36-23(28)22(27)25(32)34-4)12-16(3)29(24(21)31)14-17-8-7-11-35-17/h5-6,9-10,12,15,17H,7-8,11,13-14,28H2,1-4H3/t17-,27+/m1/s1
InChIKeyRRDQFYUVLAQLSG-CRYYWNKWSA-N
XLogP2.36
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (3S)-2'-amino-7'-methyl-1-(2-methylpropyl)-2,5'-dioxo-6'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2'-amino-7'-methyl-1-(2-methylpropyl)-2,5'-dioxo-6'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate?
The IUPAC name of methyl (3S)-2'-amino-7'-methyl-1-(2-methylpropyl)-2,5'-dioxo-6'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate (CID 41193935) is methyl (3S)-2'-amino-7'-methyl-1-(2-methylpropyl)-2,5'-dioxo-6'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate.
What is the SMILES notation for methyl (3S)-2'-amino-7'-methyl-1-(2-methylpropyl)-2,5'-dioxo-6'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate?
The canonical SMILES for methyl (3S)-2'-amino-7'-methyl-1-(2-methylpropyl)-2,5'-dioxo-6'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate is COC(=O)C1=C(N)Oc2cc(C)n(C[C@H]3CCCO3)c(=O)c2[C@]12C(=O)N(CC(C)C)c1ccccc12.
What is the InChIKey of methyl (3S)-2'-amino-7'-methyl-1-(2-methylpropyl)-2,5'-dioxo-6'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate?
The InChIKey is RRDQFYUVLAQLSG-CRYYWNKWSA-N. The full InChI is InChI=1S/C27H31N3O6/c1-15(2)13-30-19-10-6-5-9-18(19)27(26(30)33)21-20(36-23(28)22(27)25(32)34-4)12-16(3)29(24(21)31)14-17-8-7-11-35-17/h5-6,9-10,12,15,17H,7-8,11,13-14,28H2,1-4H3/t17-,27+/m1/s1.
What are the key properties of methyl (3S)-2'-amino-7'-methyl-1-(2-methylpropyl)-2,5'-dioxo-6'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate?
methyl (3S)-2'-amino-7'-methyl-1-(2-methylpropyl)-2,5'-dioxo-6'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate has a molecular weight of 493.56 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2'-amino-7'-methyl-1-(2-methylpropyl)-2,5'-dioxo-6'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate is sourced from PubChem (CID 41193935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).