1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(diethylaminomethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-hydroxyethanone

C21H35N5O3 — CID 176504541

IUPAC1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(diethylaminomethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-hydroxyethanone
SMILESCCN(CC)Cc1cn([C@@H]2C[C@@H]3CN(C(=O)CO)C[C@@H]3C[C@H]2OCC2CC2)nn1
InChIInChI=1S/C21H35N5O3/c1-3-24(4-2)11-18-12-26(23-22-18)19-7-16-9-25(21(28)13-27)10-17(16)8-20(19)29-14-15-5-6-15/h12,15-17,19-20,27H,3-11,13-14H2,1-2H3/t16-,17+,19-,20-/m1/s1
InChIKeyNRUGRGLEADXBKY-PIKOESSRSA-N
MW405.54 g/mol
LogP1.32
Rot. Bonds9

About 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(diethylaminomethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-hydroxyethanone

1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(diethylaminomethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-hydroxyethanone (PubChem CID 176504541) has the molecular formula C21H35N5O3 and a molecular weight of 405.54 g/mol. Its IUPAC name is 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(diethylaminomethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(diethylaminomethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-hydroxyethanone
PubChem CID176504541
Molecular FormulaC21H35N5O3
Molecular Weight405.54 g/mol
Exact Mass405.27
IUPAC Name1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(diethylaminomethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-hydroxyethanone
SMILESCCN(CC)Cc1cn([C@@H]2C[C@@H]3CN(C(=O)CO)C[C@@H]3C[C@H]2OCC2CC2)nn1
InChIInChI=1S/C21H35N5O3/c1-3-24(4-2)11-18-12-26(23-22-18)19-7-16-9-25(21(28)13-27)10-17(16)8-20(19)29-14-15-5-6-15/h12,15-17,19-20,27H,3-11,13-14H2,1-2H3/t16-,17+,19-,20-/m1/s1
InChIKeyNRUGRGLEADXBKY-PIKOESSRSA-N
XLogP1.32
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(diethylaminomethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(diethylaminomethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-hydroxyethanone (CID 176504541) is 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(diethylaminomethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(diethylaminomethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(diethylaminomethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-hydroxyethanone is CCN(CC)Cc1cn([C@@H]2C[C@@H]3CN(C(=O)CO)C[C@@H]3C[C@H]2OCC2CC2)nn1.
What is the InChIKey of 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(diethylaminomethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-hydroxyethanone?
The InChIKey is NRUGRGLEADXBKY-PIKOESSRSA-N. The full InChI is InChI=1S/C21H35N5O3/c1-3-24(4-2)11-18-12-26(23-22-18)19-7-16-9-25(21(28)13-27)10-17(16)8-20(19)29-14-15-5-6-15/h12,15-17,19-20,27H,3-11,13-14H2,1-2H3/t16-,17+,19-,20-/m1/s1.
What are the key properties of 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(diethylaminomethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-hydroxyethanone?
1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(diethylaminomethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-hydroxyethanone has a molecular weight of 405.54 g/mol, XLogP of 1.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(diethylaminomethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-hydroxyethanone is sourced from PubChem (CID 176504541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).