(4aS,8aR)-6-ethyl-8a-(3-hydroxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide

C27H39N3O2 — CID 57276745

IUPAC(4aS,8aR)-6-ethyl-8a-(3-hydroxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide
SMILESCCCN(CCC)C(=O)n1cc(C)c2c1C[C@]1(c3cccc(O)c3)CCN(CC)C[C@H]1C2
InChIInChI=1S/C27H39N3O2/c1-5-12-29(13-6-2)26(32)30-18-20(4)24-16-22-19-28(7-3)14-11-27(22,17-25(24)30)21-9-8-10-23(31)15-21/h8-10,15,18,22,31H,5-7,11-14,16-17,19H2,1-4H3/t22-,27+/m1/s1
InChIKeyVLPNLOZKHSDAJK-AMGIVPHBSA-N
MW437.63 g/mol
LogP4.97
Rot. Bonds6

About (4aS,8aR)-6-ethyl-8a-(3-hydroxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide

(4aS,8aR)-6-ethyl-8a-(3-hydroxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide (PubChem CID 57276745) has the molecular formula C27H39N3O2 and a molecular weight of 437.63 g/mol. Its IUPAC name is (4aS,8aR)-6-ethyl-8a-(3-hydroxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide.

Molecular Properties

Compound Name(4aS,8aR)-6-ethyl-8a-(3-hydroxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide
PubChem CID57276745
Molecular FormulaC27H39N3O2
Molecular Weight437.63 g/mol
Exact Mass437.30
IUPAC Name(4aS,8aR)-6-ethyl-8a-(3-hydroxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide
SMILESCCCN(CCC)C(=O)n1cc(C)c2c1C[C@]1(c3cccc(O)c3)CCN(CC)C[C@H]1C2
InChIInChI=1S/C27H39N3O2/c1-5-12-29(13-6-2)26(32)30-18-20(4)24-16-22-19-28(7-3)14-11-27(22,17-25(24)30)21-9-8-10-23(31)15-21/h8-10,15,18,22,31H,5-7,11-14,16-17,19H2,1-4H3/t22-,27+/m1/s1
InChIKeyVLPNLOZKHSDAJK-AMGIVPHBSA-N
XLogP4.97
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-6-ethyl-8a-(3-hydroxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-ethyl-8a-(3-hydroxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide?
The IUPAC name of (4aS,8aR)-6-ethyl-8a-(3-hydroxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide (CID 57276745) is (4aS,8aR)-6-ethyl-8a-(3-hydroxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide.
What is the SMILES notation for (4aS,8aR)-6-ethyl-8a-(3-hydroxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide?
The canonical SMILES for (4aS,8aR)-6-ethyl-8a-(3-hydroxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide is CCCN(CCC)C(=O)n1cc(C)c2c1C[C@]1(c3cccc(O)c3)CCN(CC)C[C@H]1C2.
What is the InChIKey of (4aS,8aR)-6-ethyl-8a-(3-hydroxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide?
The InChIKey is VLPNLOZKHSDAJK-AMGIVPHBSA-N. The full InChI is InChI=1S/C27H39N3O2/c1-5-12-29(13-6-2)26(32)30-18-20(4)24-16-22-19-28(7-3)14-11-27(22,17-25(24)30)21-9-8-10-23(31)15-21/h8-10,15,18,22,31H,5-7,11-14,16-17,19H2,1-4H3/t22-,27+/m1/s1.
What are the key properties of (4aS,8aR)-6-ethyl-8a-(3-hydroxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide?
(4aS,8aR)-6-ethyl-8a-(3-hydroxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide has a molecular weight of 437.63 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-ethyl-8a-(3-hydroxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide is sourced from PubChem (CID 57276745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).