8-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]quinolin-2-amine

C29H33ClN4O2 — CID 67400703

IUPAC8-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]quinolin-2-amine
SMILESCCOc1cc(CN2CCC(Nc3ccc4cccc(Cl)c4n3)CC2)cc(OCC)c1-n1cccc1
InChIInChI=1S/C29H33ClN4O2/c1-3-35-25-18-21(19-26(36-4-2)29(25)34-14-5-6-15-34)20-33-16-12-23(13-17-33)31-27-11-10-22-8-7-9-24(30)28(22)32-27/h5-11,14-15,18-19,23H,3-4,12-13,16-17,20H2,1-2H3,(H,31,32)
InChIKeyBJVZOEAGBXHLAO-UHFFFAOYSA-N
MW505.06 g/mol
LogP6.55
Rot. Bonds9

About 8-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]quinolin-2-amine

8-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]quinolin-2-amine (PubChem CID 67400703) has the molecular formula C29H33ClN4O2 and a molecular weight of 505.06 g/mol. Its IUPAC name is 8-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]quinolin-2-amine.

Molecular Properties

Compound Name8-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]quinolin-2-amine
PubChem CID67400703
Molecular FormulaC29H33ClN4O2
Molecular Weight505.06 g/mol
Exact Mass504.23
IUPAC Name8-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]quinolin-2-amine
SMILESCCOc1cc(CN2CCC(Nc3ccc4cccc(Cl)c4n3)CC2)cc(OCC)c1-n1cccc1
InChIInChI=1S/C29H33ClN4O2/c1-3-35-25-18-21(19-26(36-4-2)29(25)34-14-5-6-15-34)20-33-16-12-23(13-17-33)31-27-11-10-22-8-7-9-24(30)28(22)32-27/h5-11,14-15,18-19,23H,3-4,12-13,16-17,20H2,1-2H3,(H,31,32)
InChIKeyBJVZOEAGBXHLAO-UHFFFAOYSA-N
XLogP6.55
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.06
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]quinolin-2-amine?
The IUPAC name of 8-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]quinolin-2-amine (CID 67400703) is 8-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]quinolin-2-amine.
What is the SMILES notation for 8-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]quinolin-2-amine?
The canonical SMILES for 8-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]quinolin-2-amine is CCOc1cc(CN2CCC(Nc3ccc4cccc(Cl)c4n3)CC2)cc(OCC)c1-n1cccc1.
What is the InChIKey of 8-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]quinolin-2-amine?
The InChIKey is BJVZOEAGBXHLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O2/c1-3-35-25-18-21(19-26(36-4-2)29(25)34-14-5-6-15-34)20-33-16-12-23(13-17-33)31-27-11-10-22-8-7-9-24(30)28(22)32-27/h5-11,14-15,18-19,23H,3-4,12-13,16-17,20H2,1-2H3,(H,31,32).
What are the key properties of 8-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]quinolin-2-amine?
8-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]quinolin-2-amine has a molecular weight of 505.06 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]quinolin-2-amine is sourced from PubChem (CID 67400703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).