methyl (3S,4aS)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate

C22H26N2O5 — CID 53301108

IUPACmethyl (3S,4aS)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
SMILESC#CCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CCCCC=C2N(Cc2ccco2)C1=O
InChIInChI=1S/C22H26N2O5/c1-3-11-23-19(25)13-16-14-22(21(27)28-2)10-6-4-5-9-18(22)24(20(16)26)15-17-8-7-12-29-17/h1,7-9,12,16H,4-6,10-11,13-15H2,2H3,(H,23,25)/t16-,22+/m1/s1
InChIKeyBNHFJVUMTVVPNX-ZHRRBRCNSA-N
MW398.46 g/mol
LogP2.38
Rot. Bonds6

About methyl (3S,4aS)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate

methyl (3S,4aS)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate (PubChem CID 53301108) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl (3S,4aS)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4aS)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
PubChem CID53301108
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Namemethyl (3S,4aS)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
SMILESC#CCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CCCCC=C2N(Cc2ccco2)C1=O
InChIInChI=1S/C22H26N2O5/c1-3-11-23-19(25)13-16-14-22(21(27)28-2)10-6-4-5-9-18(22)24(20(16)26)15-17-8-7-12-29-17/h1,7-9,12,16H,4-6,10-11,13-15H2,2H3,(H,23,25)/t16-,22+/m1/s1
InChIKeyBNHFJVUMTVVPNX-ZHRRBRCNSA-N
XLogP2.38
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3S,4aS)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl (3S,4aS)-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-1-(furan-2-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53301118
ethyl (3S,4aS)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
CID 53299966
methyl (3S,4aS)-1-benzyl-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53300074
methyl (3S,4aR)-1-(furan-2-ylmethyl)-6,6-dimethyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
CID 53384023
methyl (3S,4aS)-1-benzyl-3-[2-(3-butoxypropylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53300092
methyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53383587
ethyl (3S,4aS)-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-1-(furan-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
CID 53301082
methyl (3S,4aS)-3-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53301051
methyl (3S,4aR)-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-1-(furan-2-ylmethyl)-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
CID 53384027
methyl (3R,4aR)-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-1-(furan-2-ylmethyl)-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
CID 71501160
ethyl (3S,4aS)-1-benzyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
CID 53300022
methyl (3S,4aR)-1-(furan-2-ylmethyl)-6,6-dimethyl-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate
CID 53383966

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4aS)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?
The IUPAC name of methyl (3S,4aS)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate (CID 53301108) is methyl (3S,4aS)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate.
What is the SMILES notation for methyl (3S,4aS)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?
The canonical SMILES for methyl (3S,4aS)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate is C#CCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CCCCC=C2N(Cc2ccco2)C1=O.
What is the InChIKey of methyl (3S,4aS)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?
The InChIKey is BNHFJVUMTVVPNX-ZHRRBRCNSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-3-11-23-19(25)13-16-14-22(21(27)28-2)10-6-4-5-9-18(22)24(20(16)26)15-17-8-7-12-29-17/h1,7-9,12,16H,4-6,10-11,13-15H2,2H3,(H,23,25)/t16-,22+/m1/s1.
What are the key properties of methyl (3S,4aS)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?
methyl (3S,4aS)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4aS)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 53301108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).