tert-butyl N-[2-[[15-[2-(2-hydroxyethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-10-yl]amino]ethyl]-N-methylcarbamate

C25H32N6O4 — CID 15459061

IUPACtert-butyl N-[2-[[15-[2-(2-hydroxyethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-10-yl]amino]ethyl]-N-methylcarbamate
SMILESCN(CCNc1ccc2nn(CCNCCO)c3c2c1C(=O)c1ccncc1-3)C(=O)OC(C)(C)C
InChIInChI=1S/C25H32N6O4/c1-25(2,3)35-24(34)30(4)12-10-28-18-5-6-19-20-21(18)23(33)16-7-8-27-15-17(16)22(20)31(29-19)13-9-26-11-14-32/h5-8,15,26,28,32H,9-14H2,1-4H3
InChIKeyMUJRNCMSQKWACP-UHFFFAOYSA-N
MW480.57 g/mol
LogP2.50
Rot. Bonds9

About tert-butyl N-[2-[[15-[2-(2-hydroxyethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-10-yl]amino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[15-[2-(2-hydroxyethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-10-yl]amino]ethyl]-N-methylcarbamate (PubChem CID 15459061) has the molecular formula C25H32N6O4 and a molecular weight of 480.57 g/mol. Its IUPAC name is tert-butyl N-[2-[[15-[2-(2-hydroxyethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-10-yl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[15-[2-(2-hydroxyethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-10-yl]amino]ethyl]-N-methylcarbamate
PubChem CID15459061
Molecular FormulaC25H32N6O4
Molecular Weight480.57 g/mol
Exact Mass480.25
IUPAC Nametert-butyl N-[2-[[15-[2-(2-hydroxyethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-10-yl]amino]ethyl]-N-methylcarbamate
SMILESCN(CCNc1ccc2nn(CCNCCO)c3c2c1C(=O)c1ccncc1-3)C(=O)OC(C)(C)C
InChIInChI=1S/C25H32N6O4/c1-25(2,3)35-24(34)30(4)12-10-28-18-5-6-19-20-21(18)23(33)16-7-8-27-15-17(16)22(20)31(29-19)13-9-26-11-14-32/h5-8,15,26,28,32H,9-14H2,1-4H3
InChIKeyMUJRNCMSQKWACP-UHFFFAOYSA-N
XLogP2.50
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[15-[2-(2-hydroxyethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-10-yl]amino]ethyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[15-[2-(2-hydroxyethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-10-yl]amino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[15-[2-(2-hydroxyethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-10-yl]amino]ethyl]-N-methylcarbamate (CID 15459061) is tert-butyl N-[2-[[15-[2-(2-hydroxyethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-10-yl]amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[15-[2-(2-hydroxyethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-10-yl]amino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[15-[2-(2-hydroxyethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-10-yl]amino]ethyl]-N-methylcarbamate is CN(CCNc1ccc2nn(CCNCCO)c3c2c1C(=O)c1ccncc1-3)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[15-[2-(2-hydroxyethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-10-yl]amino]ethyl]-N-methylcarbamate?
The InChIKey is MUJRNCMSQKWACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O4/c1-25(2,3)35-24(34)30(4)12-10-28-18-5-6-19-20-21(18)23(33)16-7-8-27-15-17(16)22(20)31(29-19)13-9-26-11-14-32/h5-8,15,26,28,32H,9-14H2,1-4H3.
What are the key properties of tert-butyl N-[2-[[15-[2-(2-hydroxyethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-10-yl]amino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[15-[2-(2-hydroxyethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-10-yl]amino]ethyl]-N-methylcarbamate has a molecular weight of 480.57 g/mol, XLogP of 2.50, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[15-[2-(2-hydroxyethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-10-yl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 15459061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).