N-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethyl]hept-6-ynamide

C30H33N9O4 — CID 54580654

IUPACN-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethyl]hept-6-ynamide
SMILESC#CCCCCC(=O)NCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIInChI=1S/C30H33N9O4/c1-2-3-4-5-10-25(40)32-15-16-33-26(41)20-43-22-13-11-21(12-14-22)8-6-17-38-28-23(19-34-38)29-35-27(24-9-7-18-42-24)37-39(29)30(31)36-28/h1,7,9,11-14,18-19H,3-6,8,10,15-17,20H2,(H2,31,36)(H,32,40)(H,33,41)
InChIKeyJRZQBZNLNNVCDD-UHFFFAOYSA-N
MW583.65 g/mol
LogP2.75
Rot. Bonds15

About N-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethyl]hept-6-ynamide

N-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethyl]hept-6-ynamide (PubChem CID 54580654) has the molecular formula C30H33N9O4 and a molecular weight of 583.65 g/mol. Its IUPAC name is N-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethyl]hept-6-ynamide.

Molecular Properties

Compound NameN-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethyl]hept-6-ynamide
PubChem CID54580654
Molecular FormulaC30H33N9O4
Molecular Weight583.65 g/mol
Exact Mass583.27
IUPAC NameN-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethyl]hept-6-ynamide
SMILESC#CCCCCC(=O)NCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIInChI=1S/C30H33N9O4/c1-2-3-4-5-10-25(40)32-15-16-33-26(41)20-43-22-13-11-21(12-14-22)8-6-17-38-28-23(19-34-38)29-35-27(24-9-7-18-42-24)37-39(29)30(31)36-28/h1,7,9,11-14,18-19H,3-6,8,10,15-17,20H2,(H2,31,36)(H,32,40)(H,33,41)
InChIKeyJRZQBZNLNNVCDD-UHFFFAOYSA-N
XLogP2.75
TPSA167.49 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.65
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethyl]hept-6-ynamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethyl]hept-6-ynamide?
The IUPAC name of N-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethyl]hept-6-ynamide (CID 54580654) is N-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethyl]hept-6-ynamide.
What is the SMILES notation for N-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethyl]hept-6-ynamide?
The canonical SMILES for N-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethyl]hept-6-ynamide is C#CCCCCC(=O)NCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1.
What is the InChIKey of N-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethyl]hept-6-ynamide?
The InChIKey is JRZQBZNLNNVCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O4/c1-2-3-4-5-10-25(40)32-15-16-33-26(41)20-43-22-13-11-21(12-14-22)8-6-17-38-28-23(19-34-38)29-35-27(24-9-7-18-42-24)37-39(29)30(31)36-28/h1,7,9,11-14,18-19H,3-6,8,10,15-17,20H2,(H2,31,36)(H,32,40)(H,33,41).
What are the key properties of N-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethyl]hept-6-ynamide?
N-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethyl]hept-6-ynamide has a molecular weight of 583.65 g/mol, XLogP of 2.75, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethyl]hept-6-ynamide is sourced from PubChem (CID 54580654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).