tert-butyl 8-(7-cyano-10,10-dimethyl-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C27H29N5O3S — CID 123508043

IUPACtert-butyl 8-(7-cyano-10,10-dimethyl-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(C1)N2c1nc2c(s1)C(=O)c1c([nH]c3cc(C#N)ccc13)C2(C)C
InChIInChI=1S/C27H29N5O3S/c1-26(2,3)35-25(34)31-12-15-7-8-16(13-31)32(15)24-30-23-21(36-24)20(33)19-17-9-6-14(11-28)10-18(17)29-22(19)27(23,4)5/h6,9-10,15-16,29H,7-8,12-13H2,1-5H3
InChIKeyQZBIRRVHTHHWAJ-UHFFFAOYSA-N
MW503.63 g/mol
LogP4.95
Rot. Bonds1

About tert-butyl 8-(7-cyano-10,10-dimethyl-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

tert-butyl 8-(7-cyano-10,10-dimethyl-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 123508043) has the molecular formula C27H29N5O3S and a molecular weight of 503.63 g/mol. Its IUPAC name is tert-butyl 8-(7-cyano-10,10-dimethyl-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(7-cyano-10,10-dimethyl-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
PubChem CID123508043
Molecular FormulaC27H29N5O3S
Molecular Weight503.63 g/mol
Exact Mass503.20
IUPAC Nametert-butyl 8-(7-cyano-10,10-dimethyl-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(C1)N2c1nc2c(s1)C(=O)c1c([nH]c3cc(C#N)ccc13)C2(C)C
InChIInChI=1S/C27H29N5O3S/c1-26(2,3)35-25(34)31-12-15-7-8-16(13-31)32(15)24-30-23-21(36-24)20(33)19-17-9-6-14(11-28)10-18(17)29-22(19)27(23,4)5/h6,9-10,15-16,29H,7-8,12-13H2,1-5H3
InChIKeyQZBIRRVHTHHWAJ-UHFFFAOYSA-N
XLogP4.95
TPSA102.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 8-(7-cyano-10,10-dimethyl-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (5S)-8-(4-cyanophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 167423674
tert-butyl 8-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 170947615
10,10-dimethyl-2-(4-morpholin-4-ylpiperidin-1-yl)-4-oxo-9H-thieno[3,2-b]carbazole-7-carbonitrile
CID 78319845
tert-butyl 4-(5-cyano-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 18509724
tert-butyl N-[[4-(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-1-yl]-hydroxy-methyl-oxo-λ6-sulfanyl]carbamate
CID 163581049
9-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 57399904
tert-butyl 4-[(3-bromo-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)-hydroxymethyl]piperidine-1-carboxylate
CID 66835182
3-cyano-6,6-dimethyl-11-oxo-8-piperidin-4-yloxy-5H-benzo[b]carbazole-9-sulfonic acid
CID 142767153
8-[4-(cyclopentanecarbonyl)piperazin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 67127618
tert-butyl 8-[5-[2-(4,4-difluorocyclohexyl)acetyl]-7,7-dimethyl-4,6-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 170947556
9-acetyl-6,6-dimethyl-11-oxo-8-piperazin-1-yl-9,10-dihydro-5H-benzo[b]carbazole-3-carbonitrile
CID 67150118
8-[(3R)-4-cyclobutyl-3,5-dimethylpiperazin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 135211326

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(7-cyano-10,10-dimethyl-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of tert-butyl 8-(7-cyano-10,10-dimethyl-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 123508043) is tert-butyl 8-(7-cyano-10,10-dimethyl-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for tert-butyl 8-(7-cyano-10,10-dimethyl-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for tert-butyl 8-(7-cyano-10,10-dimethyl-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CCC(C1)N2c1nc2c(s1)C(=O)c1c([nH]c3cc(C#N)ccc13)C2(C)C.
What is the InChIKey of tert-butyl 8-(7-cyano-10,10-dimethyl-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is QZBIRRVHTHHWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3S/c1-26(2,3)35-25(34)31-12-15-7-8-16(13-31)32(15)24-30-23-21(36-24)20(33)19-17-9-6-14(11-28)10-18(17)29-22(19)27(23,4)5/h6,9-10,15-16,29H,7-8,12-13H2,1-5H3.
What are the key properties of tert-butyl 8-(7-cyano-10,10-dimethyl-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl 8-(7-cyano-10,10-dimethyl-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 503.63 g/mol, XLogP of 4.95, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(7-cyano-10,10-dimethyl-4-oxo-9H-[1,3]thiazolo[4,5-b]carbazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 123508043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).