ethyl (3S,4aR,6S,8aR)-6-[[(2S,4S)-4-(5-cyclopentyltetrazol-2-yl)-2-ethoxycarbonylpyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate

C26H42N6O4 — CID 59985549

IUPACethyl (3S,4aR,6S,8aR)-6-[[(2S,4S)-4-(5-cyclopentyltetrazol-2-yl)-2-ethoxycarbonylpyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]2C[C@@H](CN3C[C@@H](n4nnc(C5CCCC5)n4)C[C@H]3C(=O)OCC)CC[C@H]2CN1
InChIInChI=1S/C26H42N6O4/c1-3-35-25(33)22-12-20-11-17(9-10-19(20)14-27-22)15-31-16-21(13-23(31)26(34)36-4-2)32-29-24(28-30-32)18-7-5-6-8-18/h17-23,27H,3-16H2,1-2H3/t17-,19-,20+,21-,22-,23-/m0/s1
InChIKeyYJZHMXCHYUMEBM-AWJHCHFGSA-N
MW502.66 g/mol
LogP2.47
Rot. Bonds8

About ethyl (3S,4aR,6S,8aR)-6-[[(2S,4S)-4-(5-cyclopentyltetrazol-2-yl)-2-ethoxycarbonylpyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate

ethyl (3S,4aR,6S,8aR)-6-[[(2S,4S)-4-(5-cyclopentyltetrazol-2-yl)-2-ethoxycarbonylpyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate (PubChem CID 59985549) has the molecular formula C26H42N6O4 and a molecular weight of 502.66 g/mol. Its IUPAC name is ethyl (3S,4aR,6S,8aR)-6-[[(2S,4S)-4-(5-cyclopentyltetrazol-2-yl)-2-ethoxycarbonylpyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4aR,6S,8aR)-6-[[(2S,4S)-4-(5-cyclopentyltetrazol-2-yl)-2-ethoxycarbonylpyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
PubChem CID59985549
Molecular FormulaC26H42N6O4
Molecular Weight502.66 g/mol
Exact Mass502.33
IUPAC Nameethyl (3S,4aR,6S,8aR)-6-[[(2S,4S)-4-(5-cyclopentyltetrazol-2-yl)-2-ethoxycarbonylpyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]2C[C@@H](CN3C[C@@H](n4nnc(C5CCCC5)n4)C[C@H]3C(=O)OCC)CC[C@H]2CN1
InChIInChI=1S/C26H42N6O4/c1-3-35-25(33)22-12-20-11-17(9-10-19(20)14-27-22)15-31-16-21(13-23(31)26(34)36-4-2)32-29-24(28-30-32)18-7-5-6-8-18/h17-23,27H,3-16H2,1-2H3/t17-,19-,20+,21-,22-,23-/m0/s1
InChIKeyYJZHMXCHYUMEBM-AWJHCHFGSA-N
XLogP2.47
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl (3S,4aR,6S,8aR)-6-[[(2S,4S)-4-(5-cyclopentyltetrazol-2-yl)-2-ethoxycarbonylpyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4aR,6S,8aR)-6-[[(2S,4S)-4-(5-cyclopentyltetrazol-2-yl)-2-ethoxycarbonylpyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate?
The IUPAC name of ethyl (3S,4aR,6S,8aR)-6-[[(2S,4S)-4-(5-cyclopentyltetrazol-2-yl)-2-ethoxycarbonylpyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate (CID 59985549) is ethyl (3S,4aR,6S,8aR)-6-[[(2S,4S)-4-(5-cyclopentyltetrazol-2-yl)-2-ethoxycarbonylpyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate.
What is the SMILES notation for ethyl (3S,4aR,6S,8aR)-6-[[(2S,4S)-4-(5-cyclopentyltetrazol-2-yl)-2-ethoxycarbonylpyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate?
The canonical SMILES for ethyl (3S,4aR,6S,8aR)-6-[[(2S,4S)-4-(5-cyclopentyltetrazol-2-yl)-2-ethoxycarbonylpyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate is CCOC(=O)[C@@H]1C[C@H]2C[C@@H](CN3C[C@@H](n4nnc(C5CCCC5)n4)C[C@H]3C(=O)OCC)CC[C@H]2CN1.
What is the InChIKey of ethyl (3S,4aR,6S,8aR)-6-[[(2S,4S)-4-(5-cyclopentyltetrazol-2-yl)-2-ethoxycarbonylpyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate?
The InChIKey is YJZHMXCHYUMEBM-AWJHCHFGSA-N. The full InChI is InChI=1S/C26H42N6O4/c1-3-35-25(33)22-12-20-11-17(9-10-19(20)14-27-22)15-31-16-21(13-23(31)26(34)36-4-2)32-29-24(28-30-32)18-7-5-6-8-18/h17-23,27H,3-16H2,1-2H3/t17-,19-,20+,21-,22-,23-/m0/s1.
What are the key properties of ethyl (3S,4aR,6S,8aR)-6-[[(2S,4S)-4-(5-cyclopentyltetrazol-2-yl)-2-ethoxycarbonylpyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate?
ethyl (3S,4aR,6S,8aR)-6-[[(2S,4S)-4-(5-cyclopentyltetrazol-2-yl)-2-ethoxycarbonylpyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate has a molecular weight of 502.66 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4aR,6S,8aR)-6-[[(2S,4S)-4-(5-cyclopentyltetrazol-2-yl)-2-ethoxycarbonylpyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 59985549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).