tert-butyl 4-(6-chloro-4-azatricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate

C24H30ClN3O2 — CID 142001984

IUPACtert-butyl 4-(6-chloro-4-azatricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2c3ccccc3CCCc3cc(Cl)cnc32)CC1
InChIInChI=1S/C24H30ClN3O2/c1-24(2,3)30-23(29)28-13-11-27(12-14-28)22-20-10-5-4-7-17(20)8-6-9-18-15-19(25)16-26-21(18)22/h4-5,7,10,15-16,22H,6,8-9,11-14H2,1-3H3
InChIKeyMRQHARSHDSLLCA-UHFFFAOYSA-N
MW427.98 g/mol
LogP4.87
Rot. Bonds1

About tert-butyl 4-(6-chloro-4-azatricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate

tert-butyl 4-(6-chloro-4-azatricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate (PubChem CID 142001984) has the molecular formula C24H30ClN3O2 and a molecular weight of 427.98 g/mol. Its IUPAC name is tert-butyl 4-(6-chloro-4-azatricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-chloro-4-azatricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate
PubChem CID142001984
Molecular FormulaC24H30ClN3O2
Molecular Weight427.98 g/mol
Exact Mass427.20
IUPAC Nametert-butyl 4-(6-chloro-4-azatricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2c3ccccc3CCCc3cc(Cl)cnc32)CC1
InChIInChI=1S/C24H30ClN3O2/c1-24(2,3)30-23(29)28-13-11-27(12-14-28)22-20-10-5-4-7-17(20)8-6-9-18-15-19(25)16-26-21(18)22/h4-5,7,10,15-16,22H,6,8-9,11-14H2,1-3H3
InChIKeyMRQHARSHDSLLCA-UHFFFAOYSA-N
XLogP4.87
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-(6-chloro-4-azatricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate with MolForge

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Related Compounds

(2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 59880638
sodium (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylate
CID 160679803
tert-butyl 4-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 10697405
tert-butyl 4-[1-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-4-yl]piperidine-1-carboxylate
CID 71033303
tert-butyl 4-[(2S)-10-bromo-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 59122588
methyl (10E)-14-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,10,13,15-heptaene-11-carboxylate
CID 142252124
tert-butyl 4-[(7S)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]piperazine-1-carboxylate
CID 67986525
(2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 18712876
pyridin-3-yl 4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate
CID 10717718
tris(tert-butyl 4-[(2S)-6,13-dichloro-9-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate);methane
CID 160797362
1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 142002294
tert-butyl 4-(13-chloro-10-formyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate
CID 59677121

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-chloro-4-azatricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-chloro-4-azatricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate (CID 142001984) is tert-butyl 4-(6-chloro-4-azatricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-chloro-4-azatricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-chloro-4-azatricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2c3ccccc3CCCc3cc(Cl)cnc32)CC1.
What is the InChIKey of tert-butyl 4-(6-chloro-4-azatricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate?
The InChIKey is MRQHARSHDSLLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O2/c1-24(2,3)30-23(29)28-13-11-27(12-14-28)22-20-10-5-4-7-17(20)8-6-9-18-15-19(25)16-26-21(18)22/h4-5,7,10,15-16,22H,6,8-9,11-14H2,1-3H3.
What are the key properties of tert-butyl 4-(6-chloro-4-azatricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate?
tert-butyl 4-(6-chloro-4-azatricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate has a molecular weight of 427.98 g/mol, XLogP of 4.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-chloro-4-azatricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 142001984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).