6-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]pyrazine-2-carboxamide

C18H26N4O3 — CID 119072532

IUPAC6-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]pyrazine-2-carboxamide
SMILESCO[C@@]12CC[C@@H](OCC3CC3)C[C@@H]1N(c1cncc(C(N)=O)n1)CC2
InChIInChI=1S/C18H26N4O3/c1-24-18-5-4-13(25-11-12-2-3-12)8-15(18)22(7-6-18)16-10-20-9-14(21-16)17(19)23/h9-10,12-13,15H,2-8,11H2,1H3,(H2,19,23)/t13-,15+,18-/m1/s1
InChIKeyWIAVDQVVXBLZTN-QIIPPGSGSA-N
MW346.43 g/mol
LogP1.52
Rot. Bonds6

About 6-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]pyrazine-2-carboxamide

6-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]pyrazine-2-carboxamide (PubChem CID 119072532) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 6-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]pyrazine-2-carboxamide
PubChem CID119072532
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name6-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]pyrazine-2-carboxamide
SMILESCO[C@@]12CC[C@@H](OCC3CC3)C[C@@H]1N(c1cncc(C(N)=O)n1)CC2
InChIInChI=1S/C18H26N4O3/c1-24-18-5-4-13(25-11-12-2-3-12)8-15(18)22(7-6-18)16-10-20-9-14(21-16)17(19)23/h9-10,12-13,15H,2-8,11H2,1H3,(H2,19,23)/t13-,15+,18-/m1/s1
InChIKeyWIAVDQVVXBLZTN-QIIPPGSGSA-N
XLogP1.52
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]pyrazine-2-carboxamide with MolForge

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Related Compounds

6-(cyclopropylmethoxy)-1-(5,6-dimethylpyrimidin-4-yl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 156609607
1-[6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-pyridin-3-ylethanone
CID 156607803
1-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(3,5-difluorophenyl)ethanone
CID 119070041
[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone
CID 118768700
[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(aminomethyl)phenyl]methanone
CID 118782946
2-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]benzoic acid
CID 119061304
2-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-benzylacetamide
CID 119065281
[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methoxy-6-methylphenyl)methanone
CID 119067842
5-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N-ethylpyrimidin-2-amine
CID 119060248
1-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 119073133
[6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 156608067
1-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(4-fluoro-3-methylphenyl)ethanone
CID 119073607

Frequently Asked Questions

What is the IUPAC name of 6-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]pyrazine-2-carboxamide?
The IUPAC name of 6-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]pyrazine-2-carboxamide (CID 119072532) is 6-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 6-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for 6-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]pyrazine-2-carboxamide is CO[C@@]12CC[C@@H](OCC3CC3)C[C@@H]1N(c1cncc(C(N)=O)n1)CC2.
What is the InChIKey of 6-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]pyrazine-2-carboxamide?
The InChIKey is WIAVDQVVXBLZTN-QIIPPGSGSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-24-18-5-4-13(25-11-12-2-3-12)8-15(18)22(7-6-18)16-10-20-9-14(21-16)17(19)23/h9-10,12-13,15H,2-8,11H2,1H3,(H2,19,23)/t13-,15+,18-/m1/s1.
What are the key properties of 6-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]pyrazine-2-carboxamide?
6-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]pyrazine-2-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 119072532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).