N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

C25H27N5O — CID 166226827

IUPACN-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
SMILESO=C(NCC1C2Cc3ccccc3C12)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1
InChIInChI=1S/C25H27N5O/c31-25(26-15-21-20-14-18-8-4-5-9-19(18)22(20)21)30-12-10-17(11-13-30)24-27-23(28-29-24)16-6-2-1-3-7-16/h1-9,17,20-22H,10-15H2,(H,26,31)(H,27,28,29)
InChIKeyQTHXQYCPBXLXQL-UHFFFAOYSA-N
MW413.53 g/mol
LogP3.95
Rot. Bonds4

About N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide (PubChem CID 166226827) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
PubChem CID166226827
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC NameN-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
SMILESO=C(NCC1C2Cc3ccccc3C12)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1
InChIInChI=1S/C25H27N5O/c31-25(26-15-21-20-14-18-8-4-5-9-19(18)22(20)21)30-12-10-17(11-13-30)24-27-23(28-29-24)16-6-2-1-3-7-16/h1-9,17,20-22H,10-15H2,(H,26,31)(H,27,28,29)
InChIKeyQTHXQYCPBXLXQL-UHFFFAOYSA-N
XLogP3.95
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide?
The IUPAC name of N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide (CID 166226827) is N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide?
The canonical SMILES for N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide is O=C(NCC1C2Cc3ccccc3C12)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1.
What is the InChIKey of N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide?
The InChIKey is QTHXQYCPBXLXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c31-25(26-15-21-20-14-18-8-4-5-9-19(18)22(20)21)30-12-10-17(11-13-30)24-27-23(28-29-24)16-6-2-1-3-7-16/h1-9,17,20-22H,10-15H2,(H,26,31)(H,27,28,29).
What are the key properties of N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide?
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide has a molecular weight of 413.53 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide is sourced from PubChem (CID 166226827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).