[4-[2-[3-[(3R)-3-[cyclopropyl-[[2-propoxy-4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazin-1-yl] hypochlorite

C36H47ClN6O5 — CID 167276725

IUPAC[4-[2-[3-[(3R)-3-[cyclopropyl-[[2-propoxy-4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazin-1-yl] hypochlorite
SMILESCCCOc1cc(-c2cn[nH]c2)ccc1CN(C(=O)[C@@H]1CCCN(c2cccc(OC(C)(C)C(=O)N3CCN(OCl)CC3)c2)C1)C1CC1
InChIInChI=1S/C36H47ClN6O5/c1-4-19-46-33-20-26(29-22-38-39-23-29)10-11-27(33)25-43(30-12-13-30)34(44)28-7-6-14-41(24-28)31-8-5-9-32(21-31)47-36(2,3)35(45)40-15-17-42(48-37)18-16-40/h5,8-11,20-23,28,30H,4,6-7,12-19,24-25H2,1-3H3,(H,38,39)/t28-/m1/s1
InChIKeyKAFLLQRFOJWYRR-MUUNZHRXSA-N
MW679.26 g/mol
LogP5.66
Rot. Bonds13

About [4-[2-[3-[(3R)-3-[cyclopropyl-[[2-propoxy-4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazin-1-yl] hypochlorite

[4-[2-[3-[(3R)-3-[cyclopropyl-[[2-propoxy-4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazin-1-yl] hypochlorite (PubChem CID 167276725) has the molecular formula C36H47ClN6O5 and a molecular weight of 679.26 g/mol. Its IUPAC name is [4-[2-[3-[(3R)-3-[cyclopropyl-[[2-propoxy-4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazin-1-yl] hypochlorite.

Molecular Properties

Compound Name[4-[2-[3-[(3R)-3-[cyclopropyl-[[2-propoxy-4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazin-1-yl] hypochlorite
PubChem CID167276725
Molecular FormulaC36H47ClN6O5
Molecular Weight679.26 g/mol
Exact Mass678.33
IUPAC Name[4-[2-[3-[(3R)-3-[cyclopropyl-[[2-propoxy-4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazin-1-yl] hypochlorite
SMILESCCCOc1cc(-c2cn[nH]c2)ccc1CN(C(=O)[C@@H]1CCCN(c2cccc(OC(C)(C)C(=O)N3CCN(OCl)CC3)c2)C1)C1CC1
InChIInChI=1S/C36H47ClN6O5/c1-4-19-46-33-20-26(29-22-38-39-23-29)10-11-27(33)25-43(30-12-13-30)34(44)28-7-6-14-41(24-28)31-8-5-9-32(21-31)47-36(2,3)35(45)40-15-17-42(48-37)18-16-40/h5,8-11,20-23,28,30H,4,6-7,12-19,24-25H2,1-3H3,(H,38,39)/t28-/m1/s1
InChIKeyKAFLLQRFOJWYRR-MUUNZHRXSA-N
XLogP5.66
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.26
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-[2-[3-[(3R)-3-[cyclopropyl-[[2-propoxy-4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazin-1-yl] hypochlorite with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-[(3R)-3-[cyclopropyl-[[2-propoxy-4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazin-1-yl] hypochlorite?
The IUPAC name of [4-[2-[3-[(3R)-3-[cyclopropyl-[[2-propoxy-4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazin-1-yl] hypochlorite (CID 167276725) is [4-[2-[3-[(3R)-3-[cyclopropyl-[[2-propoxy-4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazin-1-yl] hypochlorite.
What is the SMILES notation for [4-[2-[3-[(3R)-3-[cyclopropyl-[[2-propoxy-4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazin-1-yl] hypochlorite?
The canonical SMILES for [4-[2-[3-[(3R)-3-[cyclopropyl-[[2-propoxy-4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazin-1-yl] hypochlorite is CCCOc1cc(-c2cn[nH]c2)ccc1CN(C(=O)[C@@H]1CCCN(c2cccc(OC(C)(C)C(=O)N3CCN(OCl)CC3)c2)C1)C1CC1.
What is the InChIKey of [4-[2-[3-[(3R)-3-[cyclopropyl-[[2-propoxy-4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazin-1-yl] hypochlorite?
The InChIKey is KAFLLQRFOJWYRR-MUUNZHRXSA-N. The full InChI is InChI=1S/C36H47ClN6O5/c1-4-19-46-33-20-26(29-22-38-39-23-29)10-11-27(33)25-43(30-12-13-30)34(44)28-7-6-14-41(24-28)31-8-5-9-32(21-31)47-36(2,3)35(45)40-15-17-42(48-37)18-16-40/h5,8-11,20-23,28,30H,4,6-7,12-19,24-25H2,1-3H3,(H,38,39)/t28-/m1/s1.
What are the key properties of [4-[2-[3-[(3R)-3-[cyclopropyl-[[2-propoxy-4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazin-1-yl] hypochlorite?
[4-[2-[3-[(3R)-3-[cyclopropyl-[[2-propoxy-4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazin-1-yl] hypochlorite has a molecular weight of 679.26 g/mol, XLogP of 5.66, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-[(3R)-3-[cyclopropyl-[[2-propoxy-4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazin-1-yl] hypochlorite is sourced from PubChem (CID 167276725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).