tert-butyl 4-[4-[[8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carbonyl]amino]phenyl]piperazine-1-carboxylate

C30H37N5O5 — CID 23533373

IUPACtert-butyl 4-[4-[[8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carbonyl]amino]phenyl]piperazine-1-carboxylate
SMILESCN1CCN(c2cccc3c(=O)cc(C(=O)Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)oc23)CC1
InChIInChI=1S/C30H37N5O5/c1-30(2,3)40-29(38)35-18-16-33(17-19-35)22-10-8-21(9-11-22)31-28(37)26-20-25(36)23-6-5-7-24(27(23)39-26)34-14-12-32(4)13-15-34/h5-11,20H,12-19H2,1-4H3,(H,31,37)
InChIKeyQTCKSNJKKXIHNP-UHFFFAOYSA-N
MW547.66 g/mol
LogP3.85
Rot. Bonds4

About tert-butyl 4-[4-[[8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carbonyl]amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carbonyl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 23533373) has the molecular formula C30H37N5O5 and a molecular weight of 547.66 g/mol. Its IUPAC name is tert-butyl 4-[4-[[8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carbonyl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carbonyl]amino]phenyl]piperazine-1-carboxylate
PubChem CID23533373
Molecular FormulaC30H37N5O5
Molecular Weight547.66 g/mol
Exact Mass547.28
IUPAC Nametert-butyl 4-[4-[[8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carbonyl]amino]phenyl]piperazine-1-carboxylate
SMILESCN1CCN(c2cccc3c(=O)cc(C(=O)Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)oc23)CC1
InChIInChI=1S/C30H37N5O5/c1-30(2,3)40-29(38)35-18-16-33(17-19-35)22-10-8-21(9-11-22)31-28(37)26-20-25(36)23-6-5-7-24(27(23)39-26)34-14-12-32(4)13-15-34/h5-11,20H,12-19H2,1-4H3,(H,31,37)
InChIKeyQTCKSNJKKXIHNP-UHFFFAOYSA-N
XLogP3.85
TPSA98.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[[8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carbonyl]amino]phenyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-(2-methyl-4-morpholin-4-ylphenyl)-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxamide
CID 91569187
N-(2-methoxy-4-morpholin-4-ylphenyl)-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxamide
CID 23533346
6-ethoxy-8-(4-methylpiperazin-1-yl)-N-(4-morpholin-4-ylphenyl)-4-oxochromene-2-carboxamide
CID 23533300
6-methoxy-8-(4-methyl-1,4-diazepan-1-yl)-N-(4-morpholin-4-ylphenyl)-4-oxochromene-2-carboxamide
CID 23533312
tert-butyl 4-[4-[(3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
CID 69449699
acetic acid;tert-butyl 4-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]piperazine-1-carboxylate
CID 70287063
tert-butyl 4-[2-[2-(cyclohexylmethylcarbamoyl)-4-oxochromen-8-yl]oxyethyl]piperazine-1-carboxylate
CID 139328084
tert-butyl 4-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
CID 69450157
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(4-methyl-2-oxochromen-5-yl)piperazine-1-carboxylate
CID 71484907
tert-butyl 4-[4-[(4-butan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
CID 69451467
tert-butyl 4-[4-[(2-methylsulfanylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
CID 69449605

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carbonyl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carbonyl]amino]phenyl]piperazine-1-carboxylate (CID 23533373) is tert-butyl 4-[4-[[8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carbonyl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carbonyl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carbonyl]amino]phenyl]piperazine-1-carboxylate is CN1CCN(c2cccc3c(=O)cc(C(=O)Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)oc23)CC1.
What is the InChIKey of tert-butyl 4-[4-[[8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carbonyl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is QTCKSNJKKXIHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O5/c1-30(2,3)40-29(38)35-18-16-33(17-19-35)22-10-8-21(9-11-22)31-28(37)26-20-25(36)23-6-5-7-24(27(23)39-26)34-14-12-32(4)13-15-34/h5-11,20H,12-19H2,1-4H3,(H,31,37).
What are the key properties of tert-butyl 4-[4-[[8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carbonyl]amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carbonyl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 547.66 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carbonyl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 23533373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).