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

C27H39N3O2 — CID 22883686

IUPAC(5S,8aR)-6-ethyl-8a-(3-hydroxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-5-carboxamide
SMILESCCCN(CCC)C(=O)[C@@H]1C2Cc3c(C)c[nH]c3C[C@]2(c2cccc(O)c2)CCN1CC
InChIInChI=1S/C27H39N3O2/c1-5-12-30(13-6-2)26(32)25-23-16-22-19(4)18-28-24(22)17-27(23,11-14-29(25)7-3)20-9-8-10-21(31)15-20/h8-10,15,18,23,25,28,31H,5-7,11-14,16-17H2,1-4H3/t23?,25-,27-/m0/s1
InChIKeyCSQJRUYSTBCMEW-ZVNMQXQGSA-N
MW437.63 g/mol
LogP4.42
Rot. Bonds7

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

(5S,8aR)-6-ethyl-8a-(3-hydroxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-5-carboxamide (PubChem CID 22883686) has the molecular formula C27H39N3O2 and a molecular weight of 437.63 g/mol. Its IUPAC name is (5S,8aR)-6-ethyl-8a-(3-hydroxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-5-carboxamide.

Molecular Properties

Compound Name(5S,8aR)-6-ethyl-8a-(3-hydroxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-5-carboxamide
PubChem CID22883686
Molecular FormulaC27H39N3O2
Molecular Weight437.63 g/mol
Exact Mass437.30
IUPAC Name(5S,8aR)-6-ethyl-8a-(3-hydroxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-5-carboxamide
SMILESCCCN(CCC)C(=O)[C@@H]1C2Cc3c(C)c[nH]c3C[C@]2(c2cccc(O)c2)CCN1CC
InChIInChI=1S/C27H39N3O2/c1-5-12-30(13-6-2)26(32)25-23-16-22-19(4)18-28-24(22)17-27(23,11-14-29(25)7-3)20-9-8-10-21(31)15-20/h8-10,15,18,23,25,28,31H,5-7,11-14,16-17H2,1-4H3/t23?,25-,27-/m0/s1
InChIKeyCSQJRUYSTBCMEW-ZVNMQXQGSA-N
XLogP4.42
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (5S,8aR)-6-ethyl-8a-(3-hydroxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-5-carboxamide?
The IUPAC name of (5S,8aR)-6-ethyl-8a-(3-hydroxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-5-carboxamide (CID 22883686) is (5S,8aR)-6-ethyl-8a-(3-hydroxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-5-carboxamide.
What is the SMILES notation for (5S,8aR)-6-ethyl-8a-(3-hydroxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-5-carboxamide?
The canonical SMILES for (5S,8aR)-6-ethyl-8a-(3-hydroxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-5-carboxamide is CCCN(CCC)C(=O)[C@@H]1C2Cc3c(C)c[nH]c3C[C@]2(c2cccc(O)c2)CCN1CC.
What is the InChIKey of (5S,8aR)-6-ethyl-8a-(3-hydroxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-5-carboxamide?
The InChIKey is CSQJRUYSTBCMEW-ZVNMQXQGSA-N. The full InChI is InChI=1S/C27H39N3O2/c1-5-12-30(13-6-2)26(32)25-23-16-22-19(4)18-28-24(22)17-27(23,11-14-29(25)7-3)20-9-8-10-21(31)15-20/h8-10,15,18,23,25,28,31H,5-7,11-14,16-17H2,1-4H3/t23?,25-,27-/m0/s1.
What are the key properties of (5S,8aR)-6-ethyl-8a-(3-hydroxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-5-carboxamide?
(5S,8aR)-6-ethyl-8a-(3-hydroxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-5-carboxamide has a molecular weight of 437.63 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8aR)-6-ethyl-8a-(3-hydroxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-5-carboxamide is sourced from PubChem (CID 22883686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).