methyl N-[[(3S,3aS)-6-[6-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate

C23H24N4O7 — CID 67988713

IUPACmethyl N-[[(3S,3aS)-6-[6-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate
SMILESCOC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C5=NOC(CO)(CO)C5)nc4)cc3C[C@@H]12
InChIInChI=1S/C23H24N4O7/c1-32-21(30)25-10-20-19-7-15-6-13(3-5-18(15)27(19)22(31)33-20)14-2-4-16(24-9-14)17-8-23(11-28,12-29)34-26-17/h2-6,9,19-20,28-29H,7-8,10-12H2,1H3,(H,25,30)/t19-,20-/m0/s1
InChIKeySZKKOKCXSFTXPU-PMACEKPBSA-N
MW468.47 g/mol
LogP1.20
Rot. Bonds6

About methyl N-[[(3S,3aS)-6-[6-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate

methyl N-[[(3S,3aS)-6-[6-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate (PubChem CID 67988713) has the molecular formula C23H24N4O7 and a molecular weight of 468.47 g/mol. Its IUPAC name is methyl N-[[(3S,3aS)-6-[6-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[(3S,3aS)-6-[6-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate
PubChem CID67988713
Molecular FormulaC23H24N4O7
Molecular Weight468.47 g/mol
Exact Mass468.16
IUPAC Namemethyl N-[[(3S,3aS)-6-[6-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate
SMILESCOC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C5=NOC(CO)(CO)C5)nc4)cc3C[C@@H]12
InChIInChI=1S/C23H24N4O7/c1-32-21(30)25-10-20-19-7-15-6-13(3-5-18(15)27(19)22(31)33-20)14-2-4-16(24-9-14)17-8-23(11-28,12-29)34-26-17/h2-6,9,19-20,28-29H,7-8,10-12H2,1H3,(H,25,30)/t19-,20-/m0/s1
InChIKeySZKKOKCXSFTXPU-PMACEKPBSA-N
XLogP1.20
TPSA142.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl N-[[(3S,3aS)-6-[6-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

N-[[(3aS)-6-[6-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 89241339
N-[[(3S)-6-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 25066096
N-[[(3S,3aS)-6-[6-[5-(hydroxymethyl)tetrazol-2-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 67987139
N-[[(3S)-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 25063994
N-[[(3S,3aR)-6-[6-(2,4-dimethylimidazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 59243357
N-[[(3S,3aS)-6-[6-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-6-[6-[5-(hydroxymethyl)tetrazol-2-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 159999584
(3aS)-6-[6-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 89241328
methyl (1S,5R)-6-[5-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 67970058
N-[[(3S,3aS)-6-[6-[(1R,5S)-3,6-dicyano-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 88536486
N-[[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]propanamide
CID 67969963
N-[[6-(4-methylsulfonylphenyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 54542073
N-[[(3S,3aS)-6-[6-[(1R,5S)-6-cyano-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 67969895

Frequently Asked Questions

What is the IUPAC name of methyl N-[[(3S,3aS)-6-[6-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate?
The IUPAC name of methyl N-[[(3S,3aS)-6-[6-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate (CID 67988713) is methyl N-[[(3S,3aS)-6-[6-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[(3S,3aS)-6-[6-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[(3S,3aS)-6-[6-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate is COC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C5=NOC(CO)(CO)C5)nc4)cc3C[C@@H]12.
What is the InChIKey of methyl N-[[(3S,3aS)-6-[6-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate?
The InChIKey is SZKKOKCXSFTXPU-PMACEKPBSA-N. The full InChI is InChI=1S/C23H24N4O7/c1-32-21(30)25-10-20-19-7-15-6-13(3-5-18(15)27(19)22(31)33-20)14-2-4-16(24-9-14)17-8-23(11-28,12-29)34-26-17/h2-6,9,19-20,28-29H,7-8,10-12H2,1H3,(H,25,30)/t19-,20-/m0/s1.
What are the key properties of methyl N-[[(3S,3aS)-6-[6-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate?
methyl N-[[(3S,3aS)-6-[6-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate has a molecular weight of 468.47 g/mol, XLogP of 1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(3S,3aS)-6-[6-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate is sourced from PubChem (CID 67988713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).