1-[[4-chloro-7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid

C27H29Cl2N3O4 — CID 175261181

IUPAC1-[[4-chloro-7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid
SMILESCC(C)C(Oc1ccc2c(c1)OCC(CN1CCC(C(=O)O)CC1)=C2Cl)c1ccc2n[nH]c(Cl)c2c1
InChIInChI=1S/C27H29Cl2N3O4/c1-15(2)25(17-3-6-22-21(11-17)26(29)31-30-22)36-19-4-5-20-23(12-19)35-14-18(24(20)28)13-32-9-7-16(8-10-32)27(33)34/h3-6,11-12,15-16,25H,7-10,13-14H2,1-2H3,(H,30,31)(H,33,34)
InChIKeySYDIQRFPXVXWII-UHFFFAOYSA-N
MW530.45 g/mol
LogP6.13
Rot. Bonds7

About 1-[[4-chloro-7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid

1-[[4-chloro-7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 175261181) has the molecular formula C27H29Cl2N3O4 and a molecular weight of 530.45 g/mol. Its IUPAC name is 1-[[4-chloro-7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-chloro-7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid
PubChem CID175261181
Molecular FormulaC27H29Cl2N3O4
Molecular Weight530.45 g/mol
Exact Mass529.15
IUPAC Name1-[[4-chloro-7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid
SMILESCC(C)C(Oc1ccc2c(c1)OCC(CN1CCC(C(=O)O)CC1)=C2Cl)c1ccc2n[nH]c(Cl)c2c1
InChIInChI=1S/C27H29Cl2N3O4/c1-15(2)25(17-3-6-22-21(11-17)26(29)31-30-22)36-19-4-5-20-23(12-19)35-14-18(24(20)28)13-32-9-7-16(8-10-32)27(33)34/h3-6,11-12,15-16,25H,7-10,13-14H2,1-2H3,(H,30,31)(H,33,34)
InChIKeySYDIQRFPXVXWII-UHFFFAOYSA-N
XLogP6.13
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.45
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[4-chloro-7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid (CID 175261181) is 1-[[4-chloro-7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[4-chloro-7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[4-chloro-7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid is CC(C)C(Oc1ccc2c(c1)OCC(CN1CCC(C(=O)O)CC1)=C2Cl)c1ccc2n[nH]c(Cl)c2c1.
What is the InChIKey of 1-[[4-chloro-7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is SYDIQRFPXVXWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O4/c1-15(2)25(17-3-6-22-21(11-17)26(29)31-30-22)36-19-4-5-20-23(12-19)35-14-18(24(20)28)13-32-9-7-16(8-10-32)27(33)34/h3-6,11-12,15-16,25H,7-10,13-14H2,1-2H3,(H,30,31)(H,33,34).
What are the key properties of 1-[[4-chloro-7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid?
1-[[4-chloro-7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 530.45 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 175261181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).