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

C28H39N3O2 — CID 10837232

IUPAC(4aR,8aS)-6-(cyclopropylmethyl)-N,N-diethyl-8a-(3-methoxyphenyl)-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(OC)c1)C2
InChIInChI=1S/C28H39N3O2/c1-5-31(6-2)27(32)26-19(3)24-15-22-18-30(17-20-10-11-20)13-12-28(22,16-25(24)29-26)21-8-7-9-23(14-21)33-4/h7-9,14,20,22,29H,5-6,10-13,15-18H2,1-4H3/t22-,28+/m0/s1
InChIKeyMFJVHNSDEOGOBI-RBISFHTESA-N
MW449.64 g/mol
LogP4.58
Rot. Bonds7

About (4aR,8aS)-6-(cyclopropylmethyl)-N,N-diethyl-8a-(3-methoxyphenyl)-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-methoxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide (PubChem CID 10837232) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is (4aR,8aS)-6-(cyclopropylmethyl)-N,N-diethyl-8a-(3-methoxyphenyl)-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-methoxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide
PubChem CID10837232
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC Name(4aR,8aS)-6-(cyclopropylmethyl)-N,N-diethyl-8a-(3-methoxyphenyl)-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(OC)c1)C2
InChIInChI=1S/C28H39N3O2/c1-5-31(6-2)27(32)26-19(3)24-15-22-18-30(17-20-10-11-20)13-12-28(22,16-25(24)29-26)21-8-7-9-23(14-21)33-4/h7-9,14,20,22,29H,5-6,10-13,15-18H2,1-4H3/t22-,28+/m0/s1
InChIKeyMFJVHNSDEOGOBI-RBISFHTESA-N
XLogP4.58
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

N,N-diethyl-6-(furan-2-ylmethyl)-8a-(3-methoxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide;hydrochloride
CID 18936230
6-ethyl-8a-(3-methoxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide
CID 18936223
(4aR,8aS)-N,N-diethyl-8a-(3-hydroxyphenyl)-3,6-dimethyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide
CID 11795010
(4aR,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
CID 15811895
N-[2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
CID 22441366
(4aS,8aR)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 22807503
(3aS,7aS)-2-(cyclopropylmethyl)-7a-(3-methoxyphenyl)-5,6-dimethyl-3,3a,4,7-tetrahydro-1H-isoindole
CID 22798950
1-[4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]butan-1-one
CID 19435136
1-[(4aS)-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]ethanone
CID 57143507
(4aS)-4a-(3-methoxyphenyl)-9-methyl-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole
CID 57217591
(4aR)-2-benzyl-4a-(3-methoxyphenyl)-10-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole
CID 22846975
(4aR,12aR)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-10-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
CID 154125340

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-(cyclopropylmethyl)-N,N-diethyl-8a-(3-methoxyphenyl)-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-methoxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide (CID 10837232) is (4aR,8aS)-6-(cyclopropylmethyl)-N,N-diethyl-8a-(3-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-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(OC)c1)C2.
What is the InChIKey of (4aR,8aS)-6-(cyclopropylmethyl)-N,N-diethyl-8a-(3-methoxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide?
The InChIKey is MFJVHNSDEOGOBI-RBISFHTESA-N. The full InChI is InChI=1S/C28H39N3O2/c1-5-31(6-2)27(32)26-19(3)24-15-22-18-30(17-20-10-11-20)13-12-28(22,16-25(24)29-26)21-8-7-9-23(14-21)33-4/h7-9,14,20,22,29H,5-6,10-13,15-18H2,1-4H3/t22-,28+/m0/s1.
What are the key properties of (4aR,8aS)-6-(cyclopropylmethyl)-N,N-diethyl-8a-(3-methoxyphenyl)-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-methoxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide has a molecular weight of 449.64 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 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-methoxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide is sourced from PubChem (CID 10837232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).