tert-butyl 3-[[2-(furan-2-ylmethylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate

C30H44N4O4 — CID 59625476

IUPACtert-butyl 3-[[2-(furan-2-ylmethylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate
SMILESCC(C)CN(C(=O)c1cc2c(nc1NCc1ccco1)CCCCC2)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C30H44N4O4/c1-21(2)19-34(23-12-9-15-33(20-23)29(36)38-30(3,4)5)28(35)25-17-22-11-7-6-8-14-26(22)32-27(25)31-18-24-13-10-16-37-24/h10,13,16-17,21,23H,6-9,11-12,14-15,18-20H2,1-5H3,(H,31,32)
InChIKeyCUGFCFTZLXQHTL-UHFFFAOYSA-N
MW524.71 g/mol
LogP6.05
Rot. Bonds7

About tert-butyl 3-[[2-(furan-2-ylmethylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate

tert-butyl 3-[[2-(furan-2-ylmethylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate (PubChem CID 59625476) has the molecular formula C30H44N4O4 and a molecular weight of 524.71 g/mol. Its IUPAC name is tert-butyl 3-[[2-(furan-2-ylmethylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-(furan-2-ylmethylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate
PubChem CID59625476
Molecular FormulaC30H44N4O4
Molecular Weight524.71 g/mol
Exact Mass524.34
IUPAC Nametert-butyl 3-[[2-(furan-2-ylmethylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate
SMILESCC(C)CN(C(=O)c1cc2c(nc1NCc1ccco1)CCCCC2)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C30H44N4O4/c1-21(2)19-34(23-12-9-15-33(20-23)29(36)38-30(3,4)5)28(35)25-17-22-11-7-6-8-14-26(22)32-27(25)31-18-24-13-10-16-37-24/h10,13,16-17,21,23H,6-9,11-12,14-15,18-20H2,1-5H3,(H,31,32)
InChIKeyCUGFCFTZLXQHTL-UHFFFAOYSA-N
XLogP6.05
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(furan-2-ylmethylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-(furan-2-ylmethylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate (CID 59625476) is tert-butyl 3-[[2-(furan-2-ylmethylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-(furan-2-ylmethylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-(furan-2-ylmethylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate is CC(C)CN(C(=O)c1cc2c(nc1NCc1ccco1)CCCCC2)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[2-(furan-2-ylmethylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate?
The InChIKey is CUGFCFTZLXQHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O4/c1-21(2)19-34(23-12-9-15-33(20-23)29(36)38-30(3,4)5)28(35)25-17-22-11-7-6-8-14-26(22)32-27(25)31-18-24-13-10-16-37-24/h10,13,16-17,21,23H,6-9,11-12,14-15,18-20H2,1-5H3,(H,31,32).
What are the key properties of tert-butyl 3-[[2-(furan-2-ylmethylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate?
tert-butyl 3-[[2-(furan-2-ylmethylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate has a molecular weight of 524.71 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-(furan-2-ylmethylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 59625476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).