2-[1-[[2,6-bis[[4-[2-(dimethylamino)ethoxy]quinolin-2-yl]carbamoyl]-4-pyridinyl]oxymethyl]triazol-4-yl]acetic acid

C38H40N10O7 — CID 167214266

IUPAC2-[1-[[2,6-bis[[4-[2-(dimethylamino)ethoxy]quinolin-2-yl]carbamoyl]-4-pyridinyl]oxymethyl]triazol-4-yl]acetic acid
SMILESCN(C)CCOc1cc(NC(=O)c2cc(OCn3cc(CC(=O)O)nn3)cc(C(=O)Nc3cc(OCCN(C)C)c4ccccc4n3)n2)nc2ccccc12
InChIInChI=1S/C38H40N10O7/c1-46(2)13-15-53-32-20-34(40-28-11-7-5-9-26(28)32)42-37(51)30-18-25(55-23-48-22-24(44-45-48)17-36(49)50)19-31(39-30)38(52)43-35-21-33(54-16-14-47(3)4)27-10-6-8-12-29(27)41-35/h5-12,18-22H,13-17,23H2,1-4H3,(H,49,50)(H,40,42,51)(H,41,43,52)
InChIKeyIAVWYEJKMXTRDU-UHFFFAOYSA-N
MW748.80 g/mol
LogP3.82
Rot. Bonds17

About 2-[1-[[2,6-bis[[4-[2-(dimethylamino)ethoxy]quinolin-2-yl]carbamoyl]-4-pyridinyl]oxymethyl]triazol-4-yl]acetic acid

2-[1-[[2,6-bis[[4-[2-(dimethylamino)ethoxy]quinolin-2-yl]carbamoyl]-4-pyridinyl]oxymethyl]triazol-4-yl]acetic acid (PubChem CID 167214266) has the molecular formula C38H40N10O7 and a molecular weight of 748.80 g/mol. Its IUPAC name is 2-[1-[[2,6-bis[[4-[2-(dimethylamino)ethoxy]quinolin-2-yl]carbamoyl]-4-pyridinyl]oxymethyl]triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2,6-bis[[4-[2-(dimethylamino)ethoxy]quinolin-2-yl]carbamoyl]-4-pyridinyl]oxymethyl]triazol-4-yl]acetic acid
PubChem CID167214266
Molecular FormulaC38H40N10O7
Molecular Weight748.80 g/mol
Exact Mass748.31
IUPAC Name2-[1-[[2,6-bis[[4-[2-(dimethylamino)ethoxy]quinolin-2-yl]carbamoyl]-4-pyridinyl]oxymethyl]triazol-4-yl]acetic acid
SMILESCN(C)CCOc1cc(NC(=O)c2cc(OCn3cc(CC(=O)O)nn3)cc(C(=O)Nc3cc(OCCN(C)C)c4ccccc4n3)n2)nc2ccccc12
InChIInChI=1S/C38H40N10O7/c1-46(2)13-15-53-32-20-34(40-28-11-7-5-9-26(28)32)42-37(51)30-18-25(55-23-48-22-24(44-45-48)17-36(49)50)19-31(39-30)38(52)43-35-21-33(54-16-14-47(3)4)27-10-6-8-12-29(27)41-35/h5-12,18-22H,13-17,23H2,1-4H3,(H,49,50)(H,40,42,51)(H,41,43,52)
InChIKeyIAVWYEJKMXTRDU-UHFFFAOYSA-N
XLogP3.82
TPSA199.05 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.80
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2,6-bis[[4-[2-(dimethylamino)ethoxy]quinolin-2-yl]carbamoyl]-4-pyridinyl]oxymethyl]triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[2,6-bis[[4-[2-(dimethylamino)ethoxy]quinolin-2-yl]carbamoyl]-4-pyridinyl]oxymethyl]triazol-4-yl]acetic acid (CID 167214266) is 2-[1-[[2,6-bis[[4-[2-(dimethylamino)ethoxy]quinolin-2-yl]carbamoyl]-4-pyridinyl]oxymethyl]triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[2,6-bis[[4-[2-(dimethylamino)ethoxy]quinolin-2-yl]carbamoyl]-4-pyridinyl]oxymethyl]triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[2,6-bis[[4-[2-(dimethylamino)ethoxy]quinolin-2-yl]carbamoyl]-4-pyridinyl]oxymethyl]triazol-4-yl]acetic acid is CN(C)CCOc1cc(NC(=O)c2cc(OCn3cc(CC(=O)O)nn3)cc(C(=O)Nc3cc(OCCN(C)C)c4ccccc4n3)n2)nc2ccccc12.
What is the InChIKey of 2-[1-[[2,6-bis[[4-[2-(dimethylamino)ethoxy]quinolin-2-yl]carbamoyl]-4-pyridinyl]oxymethyl]triazol-4-yl]acetic acid?
The InChIKey is IAVWYEJKMXTRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N10O7/c1-46(2)13-15-53-32-20-34(40-28-11-7-5-9-26(28)32)42-37(51)30-18-25(55-23-48-22-24(44-45-48)17-36(49)50)19-31(39-30)38(52)43-35-21-33(54-16-14-47(3)4)27-10-6-8-12-29(27)41-35/h5-12,18-22H,13-17,23H2,1-4H3,(H,49,50)(H,40,42,51)(H,41,43,52).
What are the key properties of 2-[1-[[2,6-bis[[4-[2-(dimethylamino)ethoxy]quinolin-2-yl]carbamoyl]-4-pyridinyl]oxymethyl]triazol-4-yl]acetic acid?
2-[1-[[2,6-bis[[4-[2-(dimethylamino)ethoxy]quinolin-2-yl]carbamoyl]-4-pyridinyl]oxymethyl]triazol-4-yl]acetic acid has a molecular weight of 748.80 g/mol, XLogP of 3.82, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2,6-bis[[4-[2-(dimethylamino)ethoxy]quinolin-2-yl]carbamoyl]-4-pyridinyl]oxymethyl]triazol-4-yl]acetic acid is sourced from PubChem (CID 167214266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).