tert-butyl 4-[8-carbamoyl-6-[3-chloro-4-(trideuteriomethoxy)phenyl]-9H-carbazol-2-yl]piperazine-1-carboxylate

C29H31ClN4O4 — CID 87071283

IUPACtert-butyl 4-[8-carbamoyl-6-[3-chloro-4-(trideuteriomethoxy)phenyl]-9H-carbazol-2-yl]piperazine-1-carboxylate
SMILES[2H]C([2H])([2H])Oc1ccc(-c2cc(C(N)=O)c3[nH]c4cc(N5CCN(C(=O)OC(C)(C)C)CC5)ccc4c3c2)cc1Cl
InChIInChI=1S/C29H31ClN4O4/c1-29(2,3)38-28(36)34-11-9-33(10-12-34)19-6-7-20-21-13-18(17-5-8-25(37-4)23(30)15-17)14-22(27(31)35)26(21)32-24(20)16-19/h5-8,13-16,32H,9-12H2,1-4H3,(H2,31,35)/i4D3
InChIKeyYQMZDCZNODPJNB-GKOSEXJESA-N
MW538.06 g/mol
LogP5.81
Rot. Bonds5

About tert-butyl 4-[8-carbamoyl-6-[3-chloro-4-(trideuteriomethoxy)phenyl]-9H-carbazol-2-yl]piperazine-1-carboxylate

tert-butyl 4-[8-carbamoyl-6-[3-chloro-4-(trideuteriomethoxy)phenyl]-9H-carbazol-2-yl]piperazine-1-carboxylate (PubChem CID 87071283) has the molecular formula C29H31ClN4O4 and a molecular weight of 538.06 g/mol. Its IUPAC name is tert-butyl 4-[8-carbamoyl-6-[3-chloro-4-(trideuteriomethoxy)phenyl]-9H-carbazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[8-carbamoyl-6-[3-chloro-4-(trideuteriomethoxy)phenyl]-9H-carbazol-2-yl]piperazine-1-carboxylate
PubChem CID87071283
Molecular FormulaC29H31ClN4O4
Molecular Weight538.06 g/mol
Exact Mass537.22
IUPAC Nametert-butyl 4-[8-carbamoyl-6-[3-chloro-4-(trideuteriomethoxy)phenyl]-9H-carbazol-2-yl]piperazine-1-carboxylate
SMILES[2H]C([2H])([2H])Oc1ccc(-c2cc(C(N)=O)c3[nH]c4cc(N5CCN(C(=O)OC(C)(C)C)CC5)ccc4c3c2)cc1Cl
InChIInChI=1S/C29H31ClN4O4/c1-29(2,3)38-28(36)34-11-9-33(10-12-34)19-6-7-20-21-13-18(17-5-8-25(37-4)23(30)15-17)14-22(27(31)35)26(21)32-24(20)16-19/h5-8,13-16,32H,9-12H2,1-4H3,(H2,31,35)/i4D3
InChIKeyYQMZDCZNODPJNB-GKOSEXJESA-N
XLogP5.81
TPSA100.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.06
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[8-carbamoyl-6-[3-chloro-4-(trideuteriomethoxy)phenyl]-9H-carbazol-2-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[8-carbamoyl-6-[3-methanimidoyl-4-(methylamino)phenyl]-9H-carbazol-2-yl]piperazine-1-carboxylate
CID 90221865
4-[8-carbamoyl-6-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-9H-carbazol-2-yl]piperazine-1-carboxylic acid
CID 66605357
CID 89054149
CID 89054149
3-bromo-7-(4-tert-butylpiperazin-1-yl)-9H-carbazole-1-carboxamide
CID 67420346
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
methyl 4-[2-[4-(4-carbamoyl-7-morpholin-4-yl-5H-pyrido[3,2-b]indol-2-yl)-2-chlorophenoxy]ethyl]piperazine-1-carboxylate
CID 66614365
tert-butyl 4-[1-carbamoyl-7-(morpholine-4-carbonyl)-9H-carbazol-3-yl]piperidine-1-carboxylate
CID 66604497
tert-butyl 4-(4-chloro-9H-pyrimido[4,5-b]indol-6-yl)piperazine-1-carboxylate
CID 170007411
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chloro-3-methoxyphenyl)piperazine;methane
CID 157064417
tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]piperazine-1-carboxylate
CID 86725400

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-carbamoyl-6-[3-chloro-4-(trideuteriomethoxy)phenyl]-9H-carbazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[8-carbamoyl-6-[3-chloro-4-(trideuteriomethoxy)phenyl]-9H-carbazol-2-yl]piperazine-1-carboxylate (CID 87071283) is tert-butyl 4-[8-carbamoyl-6-[3-chloro-4-(trideuteriomethoxy)phenyl]-9H-carbazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[8-carbamoyl-6-[3-chloro-4-(trideuteriomethoxy)phenyl]-9H-carbazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[8-carbamoyl-6-[3-chloro-4-(trideuteriomethoxy)phenyl]-9H-carbazol-2-yl]piperazine-1-carboxylate is [2H]C([2H])([2H])Oc1ccc(-c2cc(C(N)=O)c3[nH]c4cc(N5CCN(C(=O)OC(C)(C)C)CC5)ccc4c3c2)cc1Cl.
What is the InChIKey of tert-butyl 4-[8-carbamoyl-6-[3-chloro-4-(trideuteriomethoxy)phenyl]-9H-carbazol-2-yl]piperazine-1-carboxylate?
The InChIKey is YQMZDCZNODPJNB-GKOSEXJESA-N. The full InChI is InChI=1S/C29H31ClN4O4/c1-29(2,3)38-28(36)34-11-9-33(10-12-34)19-6-7-20-21-13-18(17-5-8-25(37-4)23(30)15-17)14-22(27(31)35)26(21)32-24(20)16-19/h5-8,13-16,32H,9-12H2,1-4H3,(H2,31,35)/i4D3.
What are the key properties of tert-butyl 4-[8-carbamoyl-6-[3-chloro-4-(trideuteriomethoxy)phenyl]-9H-carbazol-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[8-carbamoyl-6-[3-chloro-4-(trideuteriomethoxy)phenyl]-9H-carbazol-2-yl]piperazine-1-carboxylate has a molecular weight of 538.06 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[8-carbamoyl-6-[3-chloro-4-(trideuteriomethoxy)phenyl]-9H-carbazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 87071283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).