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

C26H34N6O3 — CID 10528662

IUPACtert-butyl N-[2-[10-[2-(diethylamino)ethylamino]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]ethyl]carbamate
SMILESCCN(CC)CCNc1ccc2c3c(nn2CCNC(=O)OC(C)(C)C)-c2cnccc2C(=O)c13
InChIInChI=1S/C26H34N6O3/c1-6-31(7-2)14-12-28-19-8-9-20-22-21(19)24(33)17-10-11-27-16-18(17)23(22)30-32(20)15-13-29-25(34)35-26(3,4)5/h8-11,16,28H,6-7,12-15H2,1-5H3,(H,29,34)
InChIKeyILBWQLNNAGHYPF-UHFFFAOYSA-N
MW478.60 g/mol
LogP3.92
Rot. Bonds9

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

tert-butyl N-[2-[10-[2-(diethylamino)ethylamino]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]ethyl]carbamate (PubChem CID 10528662) has the molecular formula C26H34N6O3 and a molecular weight of 478.60 g/mol. Its IUPAC name is tert-butyl N-[2-[10-[2-(diethylamino)ethylamino]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[10-[2-(diethylamino)ethylamino]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]ethyl]carbamate
PubChem CID10528662
Molecular FormulaC26H34N6O3
Molecular Weight478.60 g/mol
Exact Mass478.27
IUPAC Nametert-butyl N-[2-[10-[2-(diethylamino)ethylamino]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]ethyl]carbamate
SMILESCCN(CC)CCNc1ccc2c3c(nn2CCNC(=O)OC(C)(C)C)-c2cnccc2C(=O)c13
InChIInChI=1S/C26H34N6O3/c1-6-31(7-2)14-12-28-19-8-9-20-22-21(19)24(33)17-10-11-27-16-18(17)23(22)30-32(20)15-13-29-25(34)35-26(3,4)5/h8-11,16,28H,6-7,12-15H2,1-5H3,(H,29,34)
InChIKeyILBWQLNNAGHYPF-UHFFFAOYSA-N
XLogP3.92
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

14-[2-(diethylamino)ethyl]-10-[3-[3-[[14-[2-(diethylamino)ethyl]-8-oxo-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]propyl-methylamino]propylamino]-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
CID 24800179
tert-butyl N-[2-[[14-[2-(dimethylamino)ethyl]-8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl]carbamate
CID 11026823
14-(2-aminoethyl)-10-(3-aminopropylamino)-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
CID 19974730
6-[[14-[2-(dimethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]hex-3-ynyl methanesulfonate
CID 71569367
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
14-[2-(diethylamino)ethyl]-4-hydroxy-10-[2-(2-hydroxyethylamino)ethylamino]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
CID 10252547
10-chloro-14-[2-(methylamino)ethyl]-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
CID 19974773
2-amino-N-[14-[2-(diethylamino)ethyl]-8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]acetamide
CID 67598231
14-(2-aminoethyl)-10-[2-(dimethylamino)ethylamino]-3,6,14,15-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one
CID 23355600
2-[2-[10-[2-(methylamino)ethylamino]-8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]ethylamino]ethanol
CID 21220693
tert-butyl N-[2-(3-iodoindazol-1-yl)ethyl]carbamate
CID 138461102
N,N-diethyl-2-(8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethanamine
CID 11370754

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[10-[2-(diethylamino)ethylamino]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[10-[2-(diethylamino)ethylamino]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]ethyl]carbamate (CID 10528662) is tert-butyl N-[2-[10-[2-(diethylamino)ethylamino]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[10-[2-(diethylamino)ethylamino]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[10-[2-(diethylamino)ethylamino]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]ethyl]carbamate is CCN(CC)CCNc1ccc2c3c(nn2CCNC(=O)OC(C)(C)C)-c2cnccc2C(=O)c13.
What is the InChIKey of tert-butyl N-[2-[10-[2-(diethylamino)ethylamino]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]ethyl]carbamate?
The InChIKey is ILBWQLNNAGHYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O3/c1-6-31(7-2)14-12-28-19-8-9-20-22-21(19)24(33)17-10-11-27-16-18(17)23(22)30-32(20)15-13-29-25(34)35-26(3,4)5/h8-11,16,28H,6-7,12-15H2,1-5H3,(H,29,34).
What are the key properties of tert-butyl N-[2-[10-[2-(diethylamino)ethylamino]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]ethyl]carbamate?
tert-butyl N-[2-[10-[2-(diethylamino)ethylamino]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]ethyl]carbamate has a molecular weight of 478.60 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[10-[2-(diethylamino)ethylamino]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]ethyl]carbamate is sourced from PubChem (CID 10528662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).