tert-butyl N-[2-[2-[4-[(1R,2R)-2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate

C24H28Cl2N6O4 — CID 135344400

IUPACtert-butyl N-[2-[2-[4-[(1R,2R)-2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCn1cc([C@@H]2C[C@H]2C(=O)Nc2cc3cc(Cl)nc(Cl)c3cn2)cn1
InChIInChI=1S/C24H28Cl2N6O4/c1-24(2,3)36-23(34)27-4-6-35-7-5-32-13-15(11-29-32)16-10-17(16)22(33)31-20-9-14-8-19(25)30-21(26)18(14)12-28-20/h8-9,11-13,16-17H,4-7,10H2,1-3H3,(H,27,34)(H,28,31,33)/t16-,17+/m0/s1
InChIKeyWGEASELDZIVIMW-DLBZAZTESA-N
MW535.43 g/mol
LogP4.42
Rot. Bonds9

About tert-butyl N-[2-[2-[4-[(1R,2R)-2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[4-[(1R,2R)-2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate (PubChem CID 135344400) has the molecular formula C24H28Cl2N6O4 and a molecular weight of 535.43 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[4-[(1R,2R)-2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[4-[(1R,2R)-2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate
PubChem CID135344400
Molecular FormulaC24H28Cl2N6O4
Molecular Weight535.43 g/mol
Exact Mass534.15
IUPAC Nametert-butyl N-[2-[2-[4-[(1R,2R)-2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCn1cc([C@@H]2C[C@H]2C(=O)Nc2cc3cc(Cl)nc(Cl)c3cn2)cn1
InChIInChI=1S/C24H28Cl2N6O4/c1-24(2,3)36-23(34)27-4-6-35-7-5-32-13-15(11-29-32)16-10-17(16)22(33)31-20-9-14-8-19(25)30-21(26)18(14)12-28-20/h8-9,11-13,16-17H,4-7,10H2,1-3H3,(H,27,34)(H,28,31,33)/t16-,17+/m0/s1
InChIKeyWGEASELDZIVIMW-DLBZAZTESA-N
XLogP4.42
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.43
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[4-[(1R,2R)-2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[4-[(1R,2R)-2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate (CID 135344400) is tert-butyl N-[2-[2-[4-[(1R,2R)-2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[4-[(1R,2R)-2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[4-[(1R,2R)-2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOCCn1cc([C@@H]2C[C@H]2C(=O)Nc2cc3cc(Cl)nc(Cl)c3cn2)cn1.
What is the InChIKey of tert-butyl N-[2-[2-[4-[(1R,2R)-2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate?
The InChIKey is WGEASELDZIVIMW-DLBZAZTESA-N. The full InChI is InChI=1S/C24H28Cl2N6O4/c1-24(2,3)36-23(34)27-4-6-35-7-5-32-13-15(11-29-32)16-10-17(16)22(33)31-20-9-14-8-19(25)30-21(26)18(14)12-28-20/h8-9,11-13,16-17H,4-7,10H2,1-3H3,(H,27,34)(H,28,31,33)/t16-,17+/m0/s1.
What are the key properties of tert-butyl N-[2-[2-[4-[(1R,2R)-2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[4-[(1R,2R)-2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate has a molecular weight of 535.43 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[4-[(1R,2R)-2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate is sourced from PubChem (CID 135344400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).