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

C30H36N6O5 — CID 71142497

IUPACtert-butyl N-[1-[4-[[6-(3-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(Nc3nc(Nc4cccc(N5CCOCC5)c4)ccc3[N+](=O)[O-])cc2)CCC1
InChIInChI=1S/C30H36N6O5/c1-29(2,3)41-28(37)34-30(14-5-15-30)21-8-10-22(11-9-21)32-27-25(36(38)39)12-13-26(33-27)31-23-6-4-7-24(20-23)35-16-18-40-19-17-35/h4,6-13,20H,5,14-19H2,1-3H3,(H,34,37)(H2,31,32,33)
InChIKeyPJWPBMRKODGHTN-UHFFFAOYSA-N
MW560.66 g/mol
LogP6.22
Rot. Bonds8

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

tert-butyl N-[1-[4-[[6-(3-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate (PubChem CID 71142497) has the molecular formula C30H36N6O5 and a molecular weight of 560.66 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[[6-(3-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[[6-(3-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate
PubChem CID71142497
Molecular FormulaC30H36N6O5
Molecular Weight560.66 g/mol
Exact Mass560.27
IUPAC Nametert-butyl N-[1-[4-[[6-(3-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(Nc3nc(Nc4cccc(N5CCOCC5)c4)ccc3[N+](=O)[O-])cc2)CCC1
InChIInChI=1S/C30H36N6O5/c1-29(2,3)41-28(37)34-30(14-5-15-30)21-8-10-22(11-9-21)32-27-25(36(38)39)12-13-26(33-27)31-23-6-4-7-24(20-23)35-16-18-40-19-17-35/h4,6-13,20H,5,14-19H2,1-3H3,(H,34,37)(H2,31,32,33)
InChIKeyPJWPBMRKODGHTN-UHFFFAOYSA-N
XLogP6.22
TPSA130.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.66
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[[6-(3-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[[6-(3-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate (CID 71142497) is tert-butyl N-[1-[4-[[6-(3-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[[6-(3-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[[6-(3-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(Nc3nc(Nc4cccc(N5CCOCC5)c4)ccc3[N+](=O)[O-])cc2)CCC1.
What is the InChIKey of tert-butyl N-[1-[4-[[6-(3-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate?
The InChIKey is PJWPBMRKODGHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O5/c1-29(2,3)41-28(37)34-30(14-5-15-30)21-8-10-22(11-9-21)32-27-25(36(38)39)12-13-26(33-27)31-23-6-4-7-24(20-23)35-16-18-40-19-17-35/h4,6-13,20H,5,14-19H2,1-3H3,(H,34,37)(H2,31,32,33).
What are the key properties of tert-butyl N-[1-[4-[[6-(3-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-[[6-(3-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate has a molecular weight of 560.66 g/mol, XLogP of 6.22, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[[6-(3-morpholin-4-ylanilino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 71142497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).