1'-benzylspiro[4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaene-13,4'-piperidine]-15-amine

C23H26N6O2 — CID 135591394

IUPAC1'-benzylspiro[4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaene-13,4'-piperidine]-15-amine
SMILESNC1=NC2(CCN(Cc3ccccc3)CC2)n2c(nc3cc4c(cc32)OCCCO4)N1
InChIInChI=1S/C23H26N6O2/c24-21-26-22-25-17-13-19-20(31-12-4-11-30-19)14-18(17)29(22)23(27-21)7-9-28(10-8-23)15-16-5-2-1-3-6-16/h1-3,5-6,13-14H,4,7-12,15H2,(H3,24,25,26,27)
InChIKeyYIEDHLSORSDQBA-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.89
Rot. Bonds2

About 1'-benzylspiro[4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaene-13,4'-piperidine]-15-amine

1'-benzylspiro[4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaene-13,4'-piperidine]-15-amine (PubChem CID 135591394) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 1'-benzylspiro[4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaene-13,4'-piperidine]-15-amine.

Molecular Properties

Compound Name1'-benzylspiro[4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaene-13,4'-piperidine]-15-amine
PubChem CID135591394
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name1'-benzylspiro[4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaene-13,4'-piperidine]-15-amine
SMILESNC1=NC2(CCN(Cc3ccccc3)CC2)n2c(nc3cc4c(cc32)OCCCO4)N1
InChIInChI=1S/C23H26N6O2/c24-21-26-22-25-17-13-19-20(31-12-4-11-30-19)14-18(17)29(22)23(27-21)7-9-28(10-8-23)15-16-5-2-1-3-6-16/h1-3,5-6,13-14H,4,7-12,15H2,(H3,24,25,26,27)
InChIKeyYIEDHLSORSDQBA-UHFFFAOYSA-N
XLogP2.89
TPSA89.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1'-benzylspiro[4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaene-13,4'-piperidine]-15-amine with MolForge

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Related Compounds

8-benzyl-1,3,8-triazaspiro[4.5]dec-2-en-2-amine
CID 79509458
13-(2-methylphenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine
CID 135952927
4-[(13R)-15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl]phenol
CID 135881917
2-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)-4-chlorophenol
CID 135569989
4-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)benzene-1,2-diol
CID 135952928
(4aR,9aS,9bR)-1'-benzylspiro[3,4,4a,7,8,9,9a,9b-octahydropyrano[3,4-a]pyrrolizine-5,4'-piperidine]-1-one
CID 26314217
N-(1-benzylpiperidin-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 2814953
13-(2,3,4-trimethoxyphenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine
CID 135952932
9-benzyl-1,9-diazaspiro[5.5]undecane
CID 25212930
9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecane
CID 58299624
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
4-[(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methyl]aniline
CID 82150112

Frequently Asked Questions

What is the IUPAC name of 1'-benzylspiro[4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaene-13,4'-piperidine]-15-amine?
The IUPAC name of 1'-benzylspiro[4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaene-13,4'-piperidine]-15-amine (CID 135591394) is 1'-benzylspiro[4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaene-13,4'-piperidine]-15-amine.
What is the SMILES notation for 1'-benzylspiro[4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaene-13,4'-piperidine]-15-amine?
The canonical SMILES for 1'-benzylspiro[4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaene-13,4'-piperidine]-15-amine is NC1=NC2(CCN(Cc3ccccc3)CC2)n2c(nc3cc4c(cc32)OCCCO4)N1.
What is the InChIKey of 1'-benzylspiro[4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaene-13,4'-piperidine]-15-amine?
The InChIKey is YIEDHLSORSDQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c24-21-26-22-25-17-13-19-20(31-12-4-11-30-19)14-18(17)29(22)23(27-21)7-9-28(10-8-23)15-16-5-2-1-3-6-16/h1-3,5-6,13-14H,4,7-12,15H2,(H3,24,25,26,27).
What are the key properties of 1'-benzylspiro[4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaene-13,4'-piperidine]-15-amine?
1'-benzylspiro[4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaene-13,4'-piperidine]-15-amine has a molecular weight of 418.50 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzylspiro[4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaene-13,4'-piperidine]-15-amine is sourced from PubChem (CID 135591394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).