[(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-(phenylmethoxycarbonylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate

C29H36N2O5 — CID 57124200

IUPAC[(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-(phenylmethoxycarbonylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
SMILESCC(=O)O[C@]12CC[C@H](NC(=O)OCc3ccccc3)C[C@]1(c1cccc(O)c1)CCN(CC1CC1)C2
InChIInChI=1S/C29H36N2O5/c1-21(32)36-29-13-12-25(30-27(34)35-19-23-6-3-2-4-7-23)17-28(29,24-8-5-9-26(33)16-24)14-15-31(20-29)18-22-10-11-22/h2-9,16,22,25,33H,10-15,17-20H2,1H3,(H,30,34)/t25-,28-,29-/m0/s1
InChIKeyICBXEXNTRNFPKV-FMYROPPKSA-N
MW492.62 g/mol
LogP4.53
Rot. Bonds7

About [(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-(phenylmethoxycarbonylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate

[(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-(phenylmethoxycarbonylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate (PubChem CID 57124200) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is [(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-(phenylmethoxycarbonylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate.

Molecular Properties

Compound Name[(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-(phenylmethoxycarbonylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
PubChem CID57124200
Molecular FormulaC29H36N2O5
Molecular Weight492.62 g/mol
Exact Mass492.26
IUPAC Name[(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-(phenylmethoxycarbonylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
SMILESCC(=O)O[C@]12CC[C@H](NC(=O)OCc3ccccc3)C[C@]1(c1cccc(O)c1)CCN(CC1CC1)C2
InChIInChI=1S/C29H36N2O5/c1-21(32)36-29-13-12-25(30-27(34)35-19-23-6-3-2-4-7-23)17-28(29,24-8-5-9-26(33)16-24)14-15-31(20-29)18-22-10-11-22/h2-9,16,22,25,33H,10-15,17-20H2,1H3,(H,30,34)/t25-,28-,29-/m0/s1
InChIKeyICBXEXNTRNFPKV-FMYROPPKSA-N
XLogP4.53
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-(phenylmethoxycarbonylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-(phenylmethoxycarbonylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
The IUPAC name of [(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-(phenylmethoxycarbonylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate (CID 57124200) is [(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-(phenylmethoxycarbonylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate.
What is the SMILES notation for [(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-(phenylmethoxycarbonylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
The canonical SMILES for [(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-(phenylmethoxycarbonylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate is CC(=O)O[C@]12CC[C@H](NC(=O)OCc3ccccc3)C[C@]1(c1cccc(O)c1)CCN(CC1CC1)C2.
What is the InChIKey of [(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-(phenylmethoxycarbonylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
The InChIKey is ICBXEXNTRNFPKV-FMYROPPKSA-N. The full InChI is InChI=1S/C29H36N2O5/c1-21(32)36-29-13-12-25(30-27(34)35-19-23-6-3-2-4-7-23)17-28(29,24-8-5-9-26(33)16-24)14-15-31(20-29)18-22-10-11-22/h2-9,16,22,25,33H,10-15,17-20H2,1H3,(H,30,34)/t25-,28-,29-/m0/s1.
What are the key properties of [(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-(phenylmethoxycarbonylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
[(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-(phenylmethoxycarbonylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate has a molecular weight of 492.62 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-(phenylmethoxycarbonylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate is sourced from PubChem (CID 57124200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).