tert-butyl 4-[2-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]ethyl]piperazine-1-carboxylate

C33H39N5O4 — CID 166588018

IUPACtert-butyl 4-[2-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNC(=O)c2ccc3c(c2)C(=O)c2ccc(Nc4ccccc4N)cc2CC3)CC1
InChIInChI=1S/C33H39N5O4/c1-33(2,3)42-32(41)38-18-16-37(17-19-38)15-14-35-31(40)24-11-9-22-8-10-23-20-25(36-29-7-5-4-6-28(29)34)12-13-26(23)30(39)27(22)21-24/h4-7,9,11-13,20-21,36H,8,10,14-19,34H2,1-3H3,(H,35,40)
InChIKeyFGVQKZSXNKOEGW-UHFFFAOYSA-N
MW569.71 g/mol
LogP4.62
Rot. Bonds6

About tert-butyl 4-[2-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 166588018) has the molecular formula C33H39N5O4 and a molecular weight of 569.71 g/mol. Its IUPAC name is tert-butyl 4-[2-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]ethyl]piperazine-1-carboxylate
PubChem CID166588018
Molecular FormulaC33H39N5O4
Molecular Weight569.71 g/mol
Exact Mass569.30
IUPAC Nametert-butyl 4-[2-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNC(=O)c2ccc3c(c2)C(=O)c2ccc(Nc4ccccc4N)cc2CC3)CC1
InChIInChI=1S/C33H39N5O4/c1-33(2,3)42-32(41)38-18-16-37(17-19-38)15-14-35-31(40)24-11-9-22-8-10-23-20-25(36-29-7-5-4-6-28(29)34)12-13-26(23)30(39)27(22)21-24/h4-7,9,11-13,20-21,36H,8,10,14-19,34H2,1-3H3,(H,35,40)
InChIKeyFGVQKZSXNKOEGW-UHFFFAOYSA-N
XLogP4.62
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.71
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]ethyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]ethyl]piperazine-1-carboxylate (CID 166588018) is tert-butyl 4-[2-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCNC(=O)c2ccc3c(c2)C(=O)c2ccc(Nc4ccccc4N)cc2CC3)CC1.
What is the InChIKey of tert-butyl 4-[2-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]ethyl]piperazine-1-carboxylate?
The InChIKey is FGVQKZSXNKOEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O4/c1-33(2,3)42-32(41)38-18-16-37(17-19-38)15-14-35-31(40)24-11-9-22-8-10-23-20-25(36-29-7-5-4-6-28(29)34)12-13-26(23)30(39)27(22)21-24/h4-7,9,11-13,20-21,36H,8,10,14-19,34H2,1-3H3,(H,35,40).
What are the key properties of tert-butyl 4-[2-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 569.71 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 166588018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).