tert-butyl N-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-(3-methyl-5-nitro-2-pyridinyl)carbamate

C25H33ClN6O4 — CID 77439288

IUPACtert-butyl N-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-(3-methyl-5-nitro-2-pyridinyl)carbamate
SMILESCc1cc([N+](=O)[O-])cnc1N(CCC1CC1C1CCN(c2ncc(Cl)cn2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H33ClN6O4/c1-16-11-20(32(34)35)15-27-22(16)31(24(33)36-25(2,3)4)10-7-18-12-21(18)17-5-8-30(9-6-17)23-28-13-19(26)14-29-23/h11,13-15,17-18,21H,5-10,12H2,1-4H3
InChIKeyKLTJTUDRVTVTKO-UHFFFAOYSA-N
MW517.03 g/mol
LogP5.43
Rot. Bonds7

About tert-butyl N-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-(3-methyl-5-nitro-2-pyridinyl)carbamate

tert-butyl N-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-(3-methyl-5-nitro-2-pyridinyl)carbamate (PubChem CID 77439288) has the molecular formula C25H33ClN6O4 and a molecular weight of 517.03 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-(3-methyl-5-nitro-2-pyridinyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-(3-methyl-5-nitro-2-pyridinyl)carbamate
PubChem CID77439288
Molecular FormulaC25H33ClN6O4
Molecular Weight517.03 g/mol
Exact Mass516.23
IUPAC Nametert-butyl N-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-(3-methyl-5-nitro-2-pyridinyl)carbamate
SMILESCc1cc([N+](=O)[O-])cnc1N(CCC1CC1C1CCN(c2ncc(Cl)cn2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H33ClN6O4/c1-16-11-20(32(34)35)15-27-22(16)31(24(33)36-25(2,3)4)10-7-18-12-21(18)17-5-8-30(9-6-17)23-28-13-19(26)14-29-23/h11,13-15,17-18,21H,5-10,12H2,1-4H3
InChIKeyKLTJTUDRVTVTKO-UHFFFAOYSA-N
XLogP5.43
TPSA114.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.03
LogP ≤ 55.43
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-(3-methyl-5-nitro-2-pyridinyl)carbamate?
The IUPAC name of tert-butyl N-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-(3-methyl-5-nitro-2-pyridinyl)carbamate (CID 77439288) is tert-butyl N-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-(3-methyl-5-nitro-2-pyridinyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-(3-methyl-5-nitro-2-pyridinyl)carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-(3-methyl-5-nitro-2-pyridinyl)carbamate is Cc1cc([N+](=O)[O-])cnc1N(CCC1CC1C1CCN(c2ncc(Cl)cn2)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-(3-methyl-5-nitro-2-pyridinyl)carbamate?
The InChIKey is KLTJTUDRVTVTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN6O4/c1-16-11-20(32(34)35)15-27-22(16)31(24(33)36-25(2,3)4)10-7-18-12-21(18)17-5-8-30(9-6-17)23-28-13-19(26)14-29-23/h11,13-15,17-18,21H,5-10,12H2,1-4H3.
What are the key properties of tert-butyl N-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-(3-methyl-5-nitro-2-pyridinyl)carbamate?
tert-butyl N-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-(3-methyl-5-nitro-2-pyridinyl)carbamate has a molecular weight of 517.03 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-(3-methyl-5-nitro-2-pyridinyl)carbamate is sourced from PubChem (CID 77439288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).