benzyl (3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate

About benzyl (3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate

benzyl (3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate (PubChem CID 135928493) has the molecular formula C34H31ClN4O6 and a molecular weight of 627.10 g/mol. Its IUPAC name is benzyl (3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Name	benzyl (3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate
PubChem CID	135928493
Molecular Formula	C34H31ClN4O6
Molecular Weight	627.10 g/mol
Exact Mass	626.19
IUPAC Name	benzyl (3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate
SMILES	Cn1cc(C#Cc2ccc(NC(=O)[C@@H]3COC4(CCOCC4)N3C(=O)OCc3ccccc3)cc2)c(-c2cc(Cl)ccc2O)n1
InChI	InChI=1S/C34H31ClN4O6/c1-38-20-25(31(37-38)28-19-26(35)11-14-30(28)40)10-7-23-8-12-27(13-9-23)36-32(41)29-22-45-34(15-17-43-18-16-34)39(29)33(42)44-21-24-5-3-2-4-6-24/h2-6,8-9,11-14,19-20,29,40H,15-18,21-22H2,1H3,(H,36,41)/t29-/m0/s1
InChIKey	FOZUZNSCQHFHGS-LJAQVGFWSA-N
XLogP	5.33
TPSA	115.15 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.10
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate?

The IUPAC name of benzyl (3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate (CID 135928493) is benzyl (3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate.

What is the SMILES notation for benzyl (3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate?

The canonical SMILES for benzyl (3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate is Cn1cc(C#Cc2ccc(NC(=O)[C@@H]3COC4(CCOCC4)N3C(=O)OCc3ccccc3)cc2)c(-c2cc(Cl)ccc2O)n1.

What is the InChIKey of benzyl (3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate?

The InChIKey is FOZUZNSCQHFHGS-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H31ClN4O6/c1-38-20-25(31(37-38)28-19-26(35)11-14-30(28)40)10-7-23-8-12-27(13-9-23)36-32(41)29-22-45-34(15-17-43-18-16-34)39(29)33(42)44-21-24-5-3-2-4-6-24/h2-6,8-9,11-14,19-20,29,40H,15-18,21-22H2,1H3,(H,36,41)/t29-/m0/s1.

What are the key properties of benzyl (3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate?

benzyl (3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate has a molecular weight of 627.10 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 135928493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).