tert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate

C24H31N5O5 — CID 71142486

IUPACtert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(Nc3nc(N4CCOCC4)ccc3[N+](=O)[O-])cc2)CCC1
InChIInChI=1S/C24H31N5O5/c1-23(2,3)34-22(30)27-24(11-4-12-24)17-5-7-18(8-6-17)25-21-19(29(31)32)9-10-20(26-21)28-13-15-33-16-14-28/h5-10H,4,11-16H2,1-3H3,(H,25,26)(H,27,30)
InChIKeyKMETUAOSNGSOHL-UHFFFAOYSA-N
MW469.54 g/mol
LogP4.47
Rot. Bonds6

About tert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate (PubChem CID 71142486) has the molecular formula C24H31N5O5 and a molecular weight of 469.54 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate
PubChem CID71142486
Molecular FormulaC24H31N5O5
Molecular Weight469.54 g/mol
Exact Mass469.23
IUPAC Nametert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(Nc3nc(N4CCOCC4)ccc3[N+](=O)[O-])cc2)CCC1
InChIInChI=1S/C24H31N5O5/c1-23(2,3)34-22(30)27-24(11-4-12-24)17-5-7-18(8-6-17)25-21-19(29(31)32)9-10-20(26-21)28-13-15-33-16-14-28/h5-10H,4,11-16H2,1-3H3,(H,25,26)(H,27,30)
InChIKeyKMETUAOSNGSOHL-UHFFFAOYSA-N
XLogP4.47
TPSA118.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 4370425
CID 4370425
CID 132261122
CID 132261122
CID 3813131
CID 3813131
CID 44346426
CID 44346426
CID 5932680
CID 5932680
CID 260126
CID 260126
CID 3729703
CID 3729703
CID 3774350
CID 3774350
CID 323529
CID 323529
CID 15105316
CID 15105316
CID 262116
CID 262116
CID 155805682
CID 155805682

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate (CID 71142486) is tert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(Nc3nc(N4CCOCC4)ccc3[N+](=O)[O-])cc2)CCC1.
What is the InChIKey of tert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate?
The InChIKey is KMETUAOSNGSOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O5/c1-23(2,3)34-22(30)27-24(11-4-12-24)17-5-7-18(8-6-17)25-21-19(29(31)32)9-10-20(26-21)28-13-15-33-16-14-28/h5-10H,4,11-16H2,1-3H3,(H,25,26)(H,27,30).
What are the key properties of tert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate has a molecular weight of 469.54 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[(6-morpholin-4-yl-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 71142486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).