tert-butyl N-[2-[6,7-dichloro-3-[(6-chloropyridazin-3-yl)amino]-9H-carbazol-1-yl]ethyl]carbamate

C23H22Cl3N5O2 — CID 171793172

IUPACtert-butyl N-[2-[6,7-dichloro-3-[(6-chloropyridazin-3-yl)amino]-9H-carbazol-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cc(Nc2ccc(Cl)nn2)cc2c1[nH]c1cc(Cl)c(Cl)cc12
InChIInChI=1S/C23H22Cl3N5O2/c1-23(2,3)33-22(32)27-7-6-12-8-13(28-20-5-4-19(26)30-31-20)9-15-14-10-16(24)17(25)11-18(14)29-21(12)15/h4-5,8-11,29H,6-7H2,1-3H3,(H,27,32)(H,28,31)
InChIKeyRYMAKBRTABHTGU-UHFFFAOYSA-N
MW506.82 g/mol
LogP6.88
Rot. Bonds5

About tert-butyl N-[2-[6,7-dichloro-3-[(6-chloropyridazin-3-yl)amino]-9H-carbazol-1-yl]ethyl]carbamate

tert-butyl N-[2-[6,7-dichloro-3-[(6-chloropyridazin-3-yl)amino]-9H-carbazol-1-yl]ethyl]carbamate (PubChem CID 171793172) has the molecular formula C23H22Cl3N5O2 and a molecular weight of 506.82 g/mol. Its IUPAC name is tert-butyl N-[2-[6,7-dichloro-3-[(6-chloropyridazin-3-yl)amino]-9H-carbazol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[6,7-dichloro-3-[(6-chloropyridazin-3-yl)amino]-9H-carbazol-1-yl]ethyl]carbamate
PubChem CID171793172
Molecular FormulaC23H22Cl3N5O2
Molecular Weight506.82 g/mol
Exact Mass505.08
IUPAC Nametert-butyl N-[2-[6,7-dichloro-3-[(6-chloropyridazin-3-yl)amino]-9H-carbazol-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cc(Nc2ccc(Cl)nn2)cc2c1[nH]c1cc(Cl)c(Cl)cc12
InChIInChI=1S/C23H22Cl3N5O2/c1-23(2,3)33-22(32)27-7-6-12-8-13(28-20-5-4-19(26)30-31-20)9-15-14-10-16(24)17(25)11-18(14)29-21(12)15/h4-5,8-11,29H,6-7H2,1-3H3,(H,27,32)(H,28,31)
InChIKeyRYMAKBRTABHTGU-UHFFFAOYSA-N
XLogP6.88
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.82
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6,7-dichloro-3-[(6-chloropyridazin-3-yl)amino]-9H-carbazol-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[6,7-dichloro-3-[(6-chloropyridazin-3-yl)amino]-9H-carbazol-1-yl]ethyl]carbamate (CID 171793172) is tert-butyl N-[2-[6,7-dichloro-3-[(6-chloropyridazin-3-yl)amino]-9H-carbazol-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[6,7-dichloro-3-[(6-chloropyridazin-3-yl)amino]-9H-carbazol-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[6,7-dichloro-3-[(6-chloropyridazin-3-yl)amino]-9H-carbazol-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1cc(Nc2ccc(Cl)nn2)cc2c1[nH]c1cc(Cl)c(Cl)cc12.
What is the InChIKey of tert-butyl N-[2-[6,7-dichloro-3-[(6-chloropyridazin-3-yl)amino]-9H-carbazol-1-yl]ethyl]carbamate?
The InChIKey is RYMAKBRTABHTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl3N5O2/c1-23(2,3)33-22(32)27-7-6-12-8-13(28-20-5-4-19(26)30-31-20)9-15-14-10-16(24)17(25)11-18(14)29-21(12)15/h4-5,8-11,29H,6-7H2,1-3H3,(H,27,32)(H,28,31).
What are the key properties of tert-butyl N-[2-[6,7-dichloro-3-[(6-chloropyridazin-3-yl)amino]-9H-carbazol-1-yl]ethyl]carbamate?
tert-butyl N-[2-[6,7-dichloro-3-[(6-chloropyridazin-3-yl)amino]-9H-carbazol-1-yl]ethyl]carbamate has a molecular weight of 506.82 g/mol, XLogP of 6.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[6,7-dichloro-3-[(6-chloropyridazin-3-yl)amino]-9H-carbazol-1-yl]ethyl]carbamate is sourced from PubChem (CID 171793172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).