N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-(1,2,4-triazol-1-yl)butanamide

C18H29N5O2 — CID 172664452

IUPACN-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-(1,2,4-triazol-1-yl)butanamide
SMILESO=C(CCCn1cncn1)N[C@H]1C[C@H]2CNC[C@H]2C[C@@H]1OCC1CC1
InChIInChI=1S/C18H29N5O2/c24-18(2-1-5-23-12-20-11-21-23)22-16-6-14-8-19-9-15(14)7-17(16)25-10-13-3-4-13/h11-17,19H,1-10H2,(H,22,24)/t14-,15+,16-,17-/m0/s1
InChIKeyNQLZPNFWIRKWDU-YVSFHVDLSA-N
MW347.46 g/mol
LogP0.97
Rot. Bonds8

About N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-(1,2,4-triazol-1-yl)butanamide

N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-(1,2,4-triazol-1-yl)butanamide (PubChem CID 172664452) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-(1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-(1,2,4-triazol-1-yl)butanamide
PubChem CID172664452
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC NameN-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-(1,2,4-triazol-1-yl)butanamide
SMILESO=C(CCCn1cncn1)N[C@H]1C[C@H]2CNC[C@H]2C[C@@H]1OCC1CC1
InChIInChI=1S/C18H29N5O2/c24-18(2-1-5-23-12-20-11-21-23)22-16-6-14-8-19-9-15(14)7-17(16)25-10-13-3-4-13/h11-17,19H,1-10H2,(H,22,24)/t14-,15+,16-,17-/m0/s1
InChIKeyNQLZPNFWIRKWDU-YVSFHVDLSA-N
XLogP0.97
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-(1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-(1,2,4-triazol-1-yl)butanamide (CID 172664452) is N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-(1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-(1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-(1,2,4-triazol-1-yl)butanamide is O=C(CCCn1cncn1)N[C@H]1C[C@H]2CNC[C@H]2C[C@@H]1OCC1CC1.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-(1,2,4-triazol-1-yl)butanamide?
The InChIKey is NQLZPNFWIRKWDU-YVSFHVDLSA-N. The full InChI is InChI=1S/C18H29N5O2/c24-18(2-1-5-23-12-20-11-21-23)22-16-6-14-8-19-9-15(14)7-17(16)25-10-13-3-4-13/h11-17,19H,1-10H2,(H,22,24)/t14-,15+,16-,17-/m0/s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-(1,2,4-triazol-1-yl)butanamide?
N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-(1,2,4-triazol-1-yl)butanamide has a molecular weight of 347.46 g/mol, XLogP of 0.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-(1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 172664452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).