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

C23H26Cl2N6O5 — CID 135345466

IUPAC2-hydroxypropan-2-yl N-[2-[2-[4-[(1S,2S)-2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate
SMILESCC(C)(O)OC(=O)NCCOCCn1cc([C@H]2C[C@@H]2C(=O)Nc2cc3cc(Cl)nc(Cl)c3cn2)cn1
InChIInChI=1S/C23H26Cl2N6O5/c1-23(2,34)36-22(33)26-3-5-35-6-4-31-12-14(10-28-31)15-9-16(15)21(32)30-19-8-13-7-18(24)29-20(25)17(13)11-27-19/h7-8,10-12,15-16,34H,3-6,9H2,1-2H3,(H,26,33)(H,27,30,32)/t15-,16+/m1/s1
InChIKeyAELMONLPJCMIRG-CVEARBPZSA-N
MW537.40 g/mol
LogP3.35
Rot. Bonds10

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

2-hydroxypropan-2-yl N-[2-[2-[4-[(1S,2S)-2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate (PubChem CID 135345466) has the molecular formula C23H26Cl2N6O5 and a molecular weight of 537.40 g/mol. Its IUPAC name is 2-hydroxypropan-2-yl N-[2-[2-[4-[(1S,2S)-2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Name2-hydroxypropan-2-yl N-[2-[2-[4-[(1S,2S)-2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate
PubChem CID135345466
Molecular FormulaC23H26Cl2N6O5
Molecular Weight537.40 g/mol
Exact Mass536.13
IUPAC Name2-hydroxypropan-2-yl N-[2-[2-[4-[(1S,2S)-2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate
SMILESCC(C)(O)OC(=O)NCCOCCn1cc([C@H]2C[C@@H]2C(=O)Nc2cc3cc(Cl)nc(Cl)c3cn2)cn1
InChIInChI=1S/C23H26Cl2N6O5/c1-23(2,34)36-22(33)26-3-5-35-6-4-31-12-14(10-28-31)15-9-16(15)21(32)30-19-8-13-7-18(24)29-20(25)17(13)11-27-19/h7-8,10-12,15-16,34H,3-6,9H2,1-2H3,(H,26,33)(H,27,30,32)/t15-,16+/m1/s1
InChIKeyAELMONLPJCMIRG-CVEARBPZSA-N
XLogP3.35
TPSA140.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.40
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropan-2-yl N-[2-[2-[4-[(1S,2S)-2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate?
The IUPAC name of 2-hydroxypropan-2-yl N-[2-[2-[4-[(1S,2S)-2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate (CID 135345466) is 2-hydroxypropan-2-yl N-[2-[2-[4-[(1S,2S)-2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate.
What is the SMILES notation for 2-hydroxypropan-2-yl N-[2-[2-[4-[(1S,2S)-2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate?
The canonical SMILES for 2-hydroxypropan-2-yl N-[2-[2-[4-[(1S,2S)-2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate is CC(C)(O)OC(=O)NCCOCCn1cc([C@H]2C[C@@H]2C(=O)Nc2cc3cc(Cl)nc(Cl)c3cn2)cn1.
What is the InChIKey of 2-hydroxypropan-2-yl N-[2-[2-[4-[(1S,2S)-2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate?
The InChIKey is AELMONLPJCMIRG-CVEARBPZSA-N. The full InChI is InChI=1S/C23H26Cl2N6O5/c1-23(2,34)36-22(33)26-3-5-35-6-4-31-12-14(10-28-31)15-9-16(15)21(32)30-19-8-13-7-18(24)29-20(25)17(13)11-27-19/h7-8,10-12,15-16,34H,3-6,9H2,1-2H3,(H,26,33)(H,27,30,32)/t15-,16+/m1/s1.
What are the key properties of 2-hydroxypropan-2-yl N-[2-[2-[4-[(1S,2S)-2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate?
2-hydroxypropan-2-yl N-[2-[2-[4-[(1S,2S)-2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate has a molecular weight of 537.40 g/mol, XLogP of 3.35, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropan-2-yl N-[2-[2-[4-[(1S,2S)-2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate is sourced from PubChem (CID 135345466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).