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

C18H29N5O2 — CID 172658727

IUPACN-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[2-(1,2,4-triazol-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(CCn3cncn3)C[C@@H]2C[C@H]1OCC1CC1
InChIInChI=1S/C18H29N5O2/c1-13(24)21-17-6-15-8-22(4-5-23-12-19-11-20-23)9-16(15)7-18(17)25-10-14-2-3-14/h11-12,14-18H,2-10H2,1H3,(H,21,24)/t15-,16+,17-,18-/m1/s1
InChIKeyCBJCGUGGKZOIJH-XMTFNYHQSA-N
MW347.46 g/mol
LogP0.92
Rot. Bonds7

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

N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[2-(1,2,4-triazol-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 172658727) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[2-(1,2,4-triazol-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[2-(1,2,4-triazol-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID172658727
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC NameN-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[2-(1,2,4-triazol-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(CCn3cncn3)C[C@@H]2C[C@H]1OCC1CC1
InChIInChI=1S/C18H29N5O2/c1-13(24)21-17-6-15-8-22(4-5-23-12-19-11-20-23)9-16(15)7-18(17)25-10-14-2-3-14/h11-12,14-18H,2-10H2,1H3,(H,21,24)/t15-,16+,17-,18-/m1/s1
InChIKeyCBJCGUGGKZOIJH-XMTFNYHQSA-N
XLogP0.92
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[2-(1,2,4-triazol-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[2-(1,2,4-triazol-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[2-(1,2,4-triazol-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (CID 172658727) is N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[2-(1,2,4-triazol-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.
What is the SMILES notation for N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[2-(1,2,4-triazol-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[2-(1,2,4-triazol-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is CC(=O)N[C@@H]1C[C@@H]2CN(CCn3cncn3)C[C@@H]2C[C@H]1OCC1CC1.
What is the InChIKey of N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[2-(1,2,4-triazol-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is CBJCGUGGKZOIJH-XMTFNYHQSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-13(24)21-17-6-15-8-22(4-5-23-12-19-11-20-23)9-16(15)7-18(17)25-10-14-2-3-14/h11-12,14-18H,2-10H2,1H3,(H,21,24)/t15-,16+,17-,18-/m1/s1.
What are the key properties of N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[2-(1,2,4-triazol-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[2-(1,2,4-triazol-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 347.46 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[2-(1,2,4-triazol-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 172658727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).