tert-butyl 4-[3-amino-5-(2-quinolin-3-yl-4-pyridinyl)-1H-pyrrol-2-yl]piperazine-1-carboxylate

C27H30N6O2 — CID 71123178

IUPACtert-butyl 4-[3-amino-5-(2-quinolin-3-yl-4-pyridinyl)-1H-pyrrol-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc2N)CC1
InChIInChI=1S/C27H30N6O2/c1-27(2,3)35-26(34)33-12-10-32(11-13-33)25-21(28)16-24(31-25)19-8-9-29-23(15-19)20-14-18-6-4-5-7-22(18)30-17-20/h4-9,14-17,31H,10-13,28H2,1-3H3
InChIKeyVWVRVFDHCKHMDD-UHFFFAOYSA-N
MW470.58 g/mol
LogP4.93
Rot. Bonds3

About tert-butyl 4-[3-amino-5-(2-quinolin-3-yl-4-pyridinyl)-1H-pyrrol-2-yl]piperazine-1-carboxylate

tert-butyl 4-[3-amino-5-(2-quinolin-3-yl-4-pyridinyl)-1H-pyrrol-2-yl]piperazine-1-carboxylate (PubChem CID 71123178) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is tert-butyl 4-[3-amino-5-(2-quinolin-3-yl-4-pyridinyl)-1H-pyrrol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-amino-5-(2-quinolin-3-yl-4-pyridinyl)-1H-pyrrol-2-yl]piperazine-1-carboxylate
PubChem CID71123178
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC Nametert-butyl 4-[3-amino-5-(2-quinolin-3-yl-4-pyridinyl)-1H-pyrrol-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc2N)CC1
InChIInChI=1S/C27H30N6O2/c1-27(2,3)35-26(34)33-12-10-32(11-13-33)25-21(28)16-24(31-25)19-8-9-29-23(15-19)20-14-18-6-4-5-7-22(18)30-17-20/h4-9,14-17,31H,10-13,28H2,1-3H3
InChIKeyVWVRVFDHCKHMDD-UHFFFAOYSA-N
XLogP4.93
TPSA100.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[3-amino-5-(2-quinolin-3-yl-4-pyridinyl)-1H-pyrrol-2-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[3-amino-5-[2-[3-(dimethylamino)phenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate
CID 71123044
tert-butyl 4-[3-amino-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate
CID 89292775
tert-butyl 4-[3-amino-5-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate
CID 71123034
tert-butyl 4-quinolin-3-ylpiperidine-1-carboxylate
CID 102136032
tert-butyl 4-(quinolin-3-ylamino)piperidine-1-carboxylate
CID 67196651
tert-butyl 3-hydroxy-3-quinolin-3-ylazetidine-1-carboxylate
CID 103695996
tert-butyl 4-(6-fluoroquinolin-4-yl)piperazine-1-carboxylate
CID 121318185
tert-butyl 4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazine-1-carboxylate
CID 170625846
tert-butyl 4-(5-aminoquinolin-8-yl)piperazine-1-carboxylate
CID 75537190
tert-butyl 3-hydroxy-3-quinolin-6-ylazetidine-1-carboxylate
CID 103775238
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
CID 54412110
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-amino-5-(2-quinolin-3-yl-4-pyridinyl)-1H-pyrrol-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-amino-5-(2-quinolin-3-yl-4-pyridinyl)-1H-pyrrol-2-yl]piperazine-1-carboxylate (CID 71123178) is tert-butyl 4-[3-amino-5-(2-quinolin-3-yl-4-pyridinyl)-1H-pyrrol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-amino-5-(2-quinolin-3-yl-4-pyridinyl)-1H-pyrrol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-amino-5-(2-quinolin-3-yl-4-pyridinyl)-1H-pyrrol-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc2N)CC1.
What is the InChIKey of tert-butyl 4-[3-amino-5-(2-quinolin-3-yl-4-pyridinyl)-1H-pyrrol-2-yl]piperazine-1-carboxylate?
The InChIKey is VWVRVFDHCKHMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-27(2,3)35-26(34)33-12-10-32(11-13-33)25-21(28)16-24(31-25)19-8-9-29-23(15-19)20-14-18-6-4-5-7-22(18)30-17-20/h4-9,14-17,31H,10-13,28H2,1-3H3.
What are the key properties of tert-butyl 4-[3-amino-5-(2-quinolin-3-yl-4-pyridinyl)-1H-pyrrol-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-amino-5-(2-quinolin-3-yl-4-pyridinyl)-1H-pyrrol-2-yl]piperazine-1-carboxylate has a molecular weight of 470.58 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-amino-5-(2-quinolin-3-yl-4-pyridinyl)-1H-pyrrol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 71123178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).