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

C30H34N6O3 — CID 90221865

IUPACtert-butyl 4-[8-carbamoyl-6-[3-methanimidoyl-4-(methylamino)phenyl]-9H-carbazol-2-yl]piperazine-1-carboxylate
SMILES[H]/N=C/c1cc(-c2cc(C(N)=O)c3[nH]c4cc(N5CCN(C(=O)OC(C)(C)C)CC5)ccc4c3c2)ccc1NC
InChIInChI=1S/C30H34N6O3/c1-30(2,3)39-29(38)36-11-9-35(10-12-36)21-6-7-22-23-14-19(18-5-8-25(33-4)20(13-18)17-31)15-24(28(32)37)27(23)34-26(22)16-21/h5-8,13-17,31,33-34H,9-12H2,1-4H3,(H2,32,37)/b31-17+
InChIKeyGPRHCTPKIXNTGY-KBVAKVRCSA-N
MW526.64 g/mol
LogP5.18
Rot. Bonds5

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

tert-butyl 4-[8-carbamoyl-6-[3-methanimidoyl-4-(methylamino)phenyl]-9H-carbazol-2-yl]piperazine-1-carboxylate (PubChem CID 90221865) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is tert-butyl 4-[8-carbamoyl-6-[3-methanimidoyl-4-(methylamino)phenyl]-9H-carbazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[8-carbamoyl-6-[3-methanimidoyl-4-(methylamino)phenyl]-9H-carbazol-2-yl]piperazine-1-carboxylate
PubChem CID90221865
Molecular FormulaC30H34N6O3
Molecular Weight526.64 g/mol
Exact Mass526.27
IUPAC Nametert-butyl 4-[8-carbamoyl-6-[3-methanimidoyl-4-(methylamino)phenyl]-9H-carbazol-2-yl]piperazine-1-carboxylate
SMILES[H]/N=C/c1cc(-c2cc(C(N)=O)c3[nH]c4cc(N5CCN(C(=O)OC(C)(C)C)CC5)ccc4c3c2)ccc1NC
InChIInChI=1S/C30H34N6O3/c1-30(2,3)39-29(38)36-11-9-35(10-12-36)21-6-7-22-23-14-19(18-5-8-25(33-4)20(13-18)17-31)15-24(28(32)37)27(23)34-26(22)16-21/h5-8,13-17,31,33-34H,9-12H2,1-4H3,(H2,32,37)/b31-17+
InChIKeyGPRHCTPKIXNTGY-KBVAKVRCSA-N
XLogP5.18
TPSA127.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[8-carbamoyl-6-[3-chloro-4-(trideuteriomethoxy)phenyl]-9H-carbazol-2-yl]piperazine-1-carboxylate
CID 87071283
3-bromo-7-(4-tert-butylpiperazin-1-yl)-9H-carbazole-1-carboxamide
CID 67420346
4-[8-carbamoyl-6-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-9H-carbazol-2-yl]piperazine-1-carboxylic acid
CID 66605357
methyl 7-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]-9H-carbazole-1-carboxylate
CID 66605172
tert-butyl 4-[1-carbamoyl-7-(morpholine-4-carbonyl)-9H-carbazol-3-yl]piperidine-1-carboxylate
CID 66604497
CID 89054149
CID 89054149
tert-butyl 4-(4-formamido-3-hydroxyphenyl)piperazine-1-carboxylate
CID 168992585
tert-butyl 4-[4-formyl-3-(hydroxymethyl)phenyl]piperazine-1-carboxylate
CID 170728639
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-(3-formyl-1H-indol-5-yl)piperazine-1-carboxylate
CID 83972107
tert-butyl 4-[4-[(carbamothioylhydrazinylidene)methyl]-3-chlorophenyl]piperazine-1-carboxylate
CID 168535351
tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate
CID 134481570

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-carbamoyl-6-[3-methanimidoyl-4-(methylamino)phenyl]-9H-carbazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[8-carbamoyl-6-[3-methanimidoyl-4-(methylamino)phenyl]-9H-carbazol-2-yl]piperazine-1-carboxylate (CID 90221865) is tert-butyl 4-[8-carbamoyl-6-[3-methanimidoyl-4-(methylamino)phenyl]-9H-carbazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[8-carbamoyl-6-[3-methanimidoyl-4-(methylamino)phenyl]-9H-carbazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[8-carbamoyl-6-[3-methanimidoyl-4-(methylamino)phenyl]-9H-carbazol-2-yl]piperazine-1-carboxylate is [H]/N=C/c1cc(-c2cc(C(N)=O)c3[nH]c4cc(N5CCN(C(=O)OC(C)(C)C)CC5)ccc4c3c2)ccc1NC.
What is the InChIKey of tert-butyl 4-[8-carbamoyl-6-[3-methanimidoyl-4-(methylamino)phenyl]-9H-carbazol-2-yl]piperazine-1-carboxylate?
The InChIKey is GPRHCTPKIXNTGY-KBVAKVRCSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-30(2,3)39-29(38)36-11-9-35(10-12-36)21-6-7-22-23-14-19(18-5-8-25(33-4)20(13-18)17-31)15-24(28(32)37)27(23)34-26(22)16-21/h5-8,13-17,31,33-34H,9-12H2,1-4H3,(H2,32,37)/b31-17+.
What are the key properties of tert-butyl 4-[8-carbamoyl-6-[3-methanimidoyl-4-(methylamino)phenyl]-9H-carbazol-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[8-carbamoyl-6-[3-methanimidoyl-4-(methylamino)phenyl]-9H-carbazol-2-yl]piperazine-1-carboxylate has a molecular weight of 526.64 g/mol, XLogP of 5.18, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[8-carbamoyl-6-[3-methanimidoyl-4-(methylamino)phenyl]-9H-carbazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 90221865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).