N-(pyridin-3-ylmethyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine

C24H26N4O2 — CID 110067303

IUPACN-(pyridin-3-ylmethyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine
SMILESc1cncc(CN/C2=N\CCCCCCOc3ccccc3Oc3ncccc32)c1
InChIInChI=1S/C24H26N4O2/c1-2-6-16-29-21-11-3-4-12-22(21)30-24-20(10-8-15-27-24)23(26-14-5-1)28-18-19-9-7-13-25-17-19/h3-4,7-13,15,17H,1-2,5-6,14,16,18H2,(H,26,28)
InChIKeyITGYBCGXMJGBJR-UHFFFAOYSA-N
MW402.50 g/mol
LogP4.76
Rot. Bonds2

About N-(pyridin-3-ylmethyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine

N-(pyridin-3-ylmethyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine (PubChem CID 110067303) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is N-(pyridin-3-ylmethyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine.

Molecular Properties

Compound NameN-(pyridin-3-ylmethyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine
PubChem CID110067303
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC NameN-(pyridin-3-ylmethyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine
SMILESc1cncc(CN/C2=N\CCCCCCOc3ccccc3Oc3ncccc32)c1
InChIInChI=1S/C24H26N4O2/c1-2-6-16-29-21-11-3-4-12-22(21)30-24-20(10-8-15-27-24)23(26-14-5-1)28-18-19-9-7-13-25-17-19/h3-4,7-13,15,17H,1-2,5-6,14,16,18H2,(H,26,28)
InChIKeyITGYBCGXMJGBJR-UHFFFAOYSA-N
XLogP4.76
TPSA68.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(pyridin-3-ylmethyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine with MolForge

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Related Compounds

N-(2-methylpropyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine
CID 110067292
N-[2-(4-fluorophenyl)ethyl]-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine
CID 110067964
N-[(3,5-dimethoxyphenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine
CID 110068033
10-[(3-fluorophenyl)methyl]-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene
CID 110074924
2-N-(pyridin-3-ylmethyl)benzene-1,2-diamine
CID 22184587
2-methyl-N-(pyridin-3-ylmethyl)pyridin-3-amine
CID 75356077
2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 110070940
N-[4-(pyridin-3-ylmethylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 112983088
N-(pyridin-3-ylmethyl)pyridin-3-amine
CID 13304847
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyridin-3-ylmethylamino)pyridine-2-carboxamide
CID 109213214
6-morpholin-4-yl-4-N-(pyridin-3-ylmethyl)pyridine-3,4-diamine
CID 90161049
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(pyridin-3-ylmethyl)acetamide
CID 108999581

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-3-ylmethyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine?
The IUPAC name of N-(pyridin-3-ylmethyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine (CID 110067303) is N-(pyridin-3-ylmethyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine.
What is the SMILES notation for N-(pyridin-3-ylmethyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine?
The canonical SMILES for N-(pyridin-3-ylmethyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine is c1cncc(CN/C2=N\CCCCCCOc3ccccc3Oc3ncccc32)c1.
What is the InChIKey of N-(pyridin-3-ylmethyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine?
The InChIKey is ITGYBCGXMJGBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-2-6-16-29-21-11-3-4-12-22(21)30-24-20(10-8-15-27-24)23(26-14-5-1)28-18-19-9-7-13-25-17-19/h3-4,7-13,15,17H,1-2,5-6,14,16,18H2,(H,26,28).
What are the key properties of N-(pyridin-3-ylmethyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine?
N-(pyridin-3-ylmethyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine has a molecular weight of 402.50 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-3-ylmethyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine is sourced from PubChem (CID 110067303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).