tert-butyl N-[4-[7-amino-4-(ethoxymethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]butyl]carbamate

C20H29N5O3S — CID 168966274

IUPACtert-butyl N-[4-[7-amino-4-(ethoxymethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]butyl]carbamate
SMILESCCOCc1nc2c(N)nc3ccsc3c2n1CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H29N5O3S/c1-5-27-12-14-24-15-16(17-13(8-11-29-17)23-18(15)21)25(14)10-7-6-9-22-19(26)28-20(2,3)4/h8,11H,5-7,9-10,12H2,1-4H3,(H2,21,23)(H,22,26)
InChIKeyIABAUQZKCUIWSJ-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.07
Rot. Bonds8

About tert-butyl N-[4-[7-amino-4-(ethoxymethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]butyl]carbamate

tert-butyl N-[4-[7-amino-4-(ethoxymethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]butyl]carbamate (PubChem CID 168966274) has the molecular formula C20H29N5O3S and a molecular weight of 419.55 g/mol. Its IUPAC name is tert-butyl N-[4-[7-amino-4-(ethoxymethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[7-amino-4-(ethoxymethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]butyl]carbamate
PubChem CID168966274
Molecular FormulaC20H29N5O3S
Molecular Weight419.55 g/mol
Exact Mass419.20
IUPAC Nametert-butyl N-[4-[7-amino-4-(ethoxymethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]butyl]carbamate
SMILESCCOCc1nc2c(N)nc3ccsc3c2n1CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H29N5O3S/c1-5-27-12-14-24-15-16(17-13(8-11-29-17)23-18(15)21)25(14)10-7-6-9-22-19(26)28-20(2,3)4/h8,11H,5-7,9-10,12H2,1-4H3,(H2,21,23)(H,22,26)
InChIKeyIABAUQZKCUIWSJ-UHFFFAOYSA-N
XLogP4.07
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[7-amino-4-(ethoxymethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]butyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propyl]carbamate
CID 10046489
tert-butyl N-[4-[4-amino-7-benzyl-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate
CID 176656337
tert-butyl N-[4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate
CID 86668284
2-amino-N-[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-2-iodopropanamide
CID 146320064
tert-butyl N-[4-[4-(ethoxymethyl)-8-methoxy-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-3-yl]butyl]carbamate
CID 170000518
tert-butyl N-[3-[[(4S)-4-amino-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxopentanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate
CID 122591569
N-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propyl]-2-chloroacetamide
CID 172692306
2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethylcarbamic acid
CID 146308241
2-[3-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl hexadecanoate
CID 90146194
tert-butyl N-[2-(4-amino-2-butylimidazo[4,5-c][1,5]naphthyridin-1-yl)ethyl]carbamate
CID 22172751
tert-butyl N-[3-[[(4S)-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate
CID 122591548
1-[4-(benzylamino)butyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine
CID 67519559

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[7-amino-4-(ethoxymethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[7-amino-4-(ethoxymethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]butyl]carbamate (CID 168966274) is tert-butyl N-[4-[7-amino-4-(ethoxymethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[7-amino-4-(ethoxymethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[7-amino-4-(ethoxymethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]butyl]carbamate is CCOCc1nc2c(N)nc3ccsc3c2n1CCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[7-amino-4-(ethoxymethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]butyl]carbamate?
The InChIKey is IABAUQZKCUIWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3S/c1-5-27-12-14-24-15-16(17-13(8-11-29-17)23-18(15)21)25(14)10-7-6-9-22-19(26)28-20(2,3)4/h8,11H,5-7,9-10,12H2,1-4H3,(H2,21,23)(H,22,26).
What are the key properties of tert-butyl N-[4-[7-amino-4-(ethoxymethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]butyl]carbamate?
tert-butyl N-[4-[7-amino-4-(ethoxymethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]butyl]carbamate has a molecular weight of 419.55 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[7-amino-4-(ethoxymethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]butyl]carbamate is sourced from PubChem (CID 168966274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).