tert-butyl N-[3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propyl]carbamate

C29H29N5O3 — CID 58354629

IUPACtert-butyl N-[3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1ccc(-c2cnc3[nH]c4cnc(-c5cccnc5)cc4c3c2)cc1
InChIInChI=1S/C29H29N5O3/c1-29(2,3)37-28(35)31-12-5-13-36-22-9-7-19(8-10-22)21-14-24-23-15-25(20-6-4-11-30-16-20)32-18-26(23)34-27(24)33-17-21/h4,6-11,14-18H,5,12-13H2,1-3H3,(H,31,35)(H,33,34)
InChIKeyKAIQDDUEDDAESM-UHFFFAOYSA-N
MW495.58 g/mol
LogP6.13
Rot. Bonds7

About tert-butyl N-[3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propyl]carbamate

tert-butyl N-[3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propyl]carbamate (PubChem CID 58354629) has the molecular formula C29H29N5O3 and a molecular weight of 495.58 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propyl]carbamate
PubChem CID58354629
Molecular FormulaC29H29N5O3
Molecular Weight495.58 g/mol
Exact Mass495.23
IUPAC Nametert-butyl N-[3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1ccc(-c2cnc3[nH]c4cnc(-c5cccnc5)cc4c3c2)cc1
InChIInChI=1S/C29H29N5O3/c1-29(2,3)37-28(35)31-12-5-13-36-22-9-7-19(8-10-22)21-14-24-23-15-25(20-6-4-11-30-16-20)32-18-26(23)34-27(24)33-17-21/h4,6-11,14-18H,5,12-13H2,1-3H3,(H,31,35)(H,33,34)
InChIKeyKAIQDDUEDDAESM-UHFFFAOYSA-N
XLogP6.13
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propyl]carbamate (CID 58354629) is tert-butyl N-[3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propyl]carbamate is CC(C)(C)OC(=O)NCCCOc1ccc(-c2cnc3[nH]c4cnc(-c5cccnc5)cc4c3c2)cc1.
What is the InChIKey of tert-butyl N-[3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propyl]carbamate?
The InChIKey is KAIQDDUEDDAESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3/c1-29(2,3)37-28(35)31-12-5-13-36-22-9-7-19(8-10-22)21-14-24-23-15-25(20-6-4-11-30-16-20)32-18-26(23)34-27(24)33-17-21/h4,6-11,14-18H,5,12-13H2,1-3H3,(H,31,35)(H,33,34).
What are the key properties of tert-butyl N-[3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propyl]carbamate?
tert-butyl N-[3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propyl]carbamate has a molecular weight of 495.58 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propyl]carbamate is sourced from PubChem (CID 58354629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).