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

C27H37N3O2 — CID 10526894

IUPAC(4aR,8aS)-6-(cyclopropylmethyl)-N,N-diethyl-8a-(3-hydroxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide
SMILESCCN(CC)C(=O)c1[nH]c2c(c1C)C[C@H]1CN(CC3CC3)CC[C@]1(c1cccc(O)c1)C2
InChIInChI=1S/C27H37N3O2/c1-4-30(5-2)26(32)25-18(3)23-14-21-17-29(16-19-9-10-19)12-11-27(21,15-24(23)28-25)20-7-6-8-22(31)13-20/h6-8,13,19,21,28,31H,4-5,9-12,14-17H2,1-3H3/t21-,27+/m0/s1
InChIKeyFZFVGUITQLZSOU-KDYSTLNUSA-N
MW435.61 g/mol
LogP4.28
Rot. Bonds6

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

(4aR,8aS)-6-(cyclopropylmethyl)-N,N-diethyl-8a-(3-hydroxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide (PubChem CID 10526894) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is (4aR,8aS)-6-(cyclopropylmethyl)-N,N-diethyl-8a-(3-hydroxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(4aR,8aS)-6-(cyclopropylmethyl)-N,N-diethyl-8a-(3-hydroxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide
PubChem CID10526894
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Name(4aR,8aS)-6-(cyclopropylmethyl)-N,N-diethyl-8a-(3-hydroxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide
SMILESCCN(CC)C(=O)c1[nH]c2c(c1C)C[C@H]1CN(CC3CC3)CC[C@]1(c1cccc(O)c1)C2
InChIInChI=1S/C27H37N3O2/c1-4-30(5-2)26(32)25-18(3)23-14-21-17-29(16-19-9-10-19)12-11-27(21,15-24(23)28-25)20-7-6-8-22(31)13-20/h6-8,13,19,21,28,31H,4-5,9-12,14-17H2,1-3H3/t21-,27+/m0/s1
InChIKeyFZFVGUITQLZSOU-KDYSTLNUSA-N
XLogP4.28
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-(cyclopropylmethyl)-N,N-diethyl-8a-(3-hydroxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide?
The IUPAC name of (4aR,8aS)-6-(cyclopropylmethyl)-N,N-diethyl-8a-(3-hydroxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide (CID 10526894) is (4aR,8aS)-6-(cyclopropylmethyl)-N,N-diethyl-8a-(3-hydroxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide.
What is the SMILES notation for (4aR,8aS)-6-(cyclopropylmethyl)-N,N-diethyl-8a-(3-hydroxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide?
The canonical SMILES for (4aR,8aS)-6-(cyclopropylmethyl)-N,N-diethyl-8a-(3-hydroxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide is CCN(CC)C(=O)c1[nH]c2c(c1C)C[C@H]1CN(CC3CC3)CC[C@]1(c1cccc(O)c1)C2.
What is the InChIKey of (4aR,8aS)-6-(cyclopropylmethyl)-N,N-diethyl-8a-(3-hydroxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide?
The InChIKey is FZFVGUITQLZSOU-KDYSTLNUSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-4-30(5-2)26(32)25-18(3)23-14-21-17-29(16-19-9-10-19)12-11-27(21,15-24(23)28-25)20-7-6-8-22(31)13-20/h6-8,13,19,21,28,31H,4-5,9-12,14-17H2,1-3H3/t21-,27+/m0/s1.
What are the key properties of (4aR,8aS)-6-(cyclopropylmethyl)-N,N-diethyl-8a-(3-hydroxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide?
(4aR,8aS)-6-(cyclopropylmethyl)-N,N-diethyl-8a-(3-hydroxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide has a molecular weight of 435.61 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-(cyclopropylmethyl)-N,N-diethyl-8a-(3-hydroxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide is sourced from PubChem (CID 10526894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).