1-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-[4-[1-(isoquinoline-4-carbonyl)piperidin-4-yl]phenyl]urea

C30H28N6O2 — CID 72699869

IUPAC1-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-[4-[1-(isoquinoline-4-carbonyl)piperidin-4-yl]phenyl]urea
SMILESO=C(NCc1ccn2ccnc2c1)Nc1ccc(C2CCN(C(=O)c3cncc4ccccc34)CC2)cc1
InChIInChI=1S/C30H28N6O2/c37-29(27-20-31-19-24-3-1-2-4-26(24)27)36-14-10-23(11-15-36)22-5-7-25(8-6-22)34-30(38)33-18-21-9-13-35-16-12-32-28(35)17-21/h1-9,12-13,16-17,19-20,23H,10-11,14-15,18H2,(H2,33,34,38)
InChIKeyCJICPZFRBPVYKX-UHFFFAOYSA-N
MW504.59 g/mol
LogP5.22
Rot. Bonds5

About 1-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-[4-[1-(isoquinoline-4-carbonyl)piperidin-4-yl]phenyl]urea

1-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-[4-[1-(isoquinoline-4-carbonyl)piperidin-4-yl]phenyl]urea (PubChem CID 72699869) has the molecular formula C30H28N6O2 and a molecular weight of 504.59 g/mol. Its IUPAC name is 1-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-[4-[1-(isoquinoline-4-carbonyl)piperidin-4-yl]phenyl]urea.

Molecular Properties

Compound Name1-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-[4-[1-(isoquinoline-4-carbonyl)piperidin-4-yl]phenyl]urea
PubChem CID72699869
Molecular FormulaC30H28N6O2
Molecular Weight504.59 g/mol
Exact Mass504.23
IUPAC Name1-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-[4-[1-(isoquinoline-4-carbonyl)piperidin-4-yl]phenyl]urea
SMILESO=C(NCc1ccn2ccnc2c1)Nc1ccc(C2CCN(C(=O)c3cncc4ccccc34)CC2)cc1
InChIInChI=1S/C30H28N6O2/c37-29(27-20-31-19-24-3-1-2-4-26(24)27)36-14-10-23(11-15-36)22-5-7-25(8-6-22)34-30(38)33-18-21-9-13-35-16-12-32-28(35)17-21/h1-9,12-13,16-17,19-20,23H,10-11,14-15,18H2,(H2,33,34,38)
InChIKeyCJICPZFRBPVYKX-UHFFFAOYSA-N
XLogP5.22
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-[4-[1-(isoquinoline-4-carbonyl)piperidin-4-yl]phenyl]urea?
The IUPAC name of 1-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-[4-[1-(isoquinoline-4-carbonyl)piperidin-4-yl]phenyl]urea (CID 72699869) is 1-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-[4-[1-(isoquinoline-4-carbonyl)piperidin-4-yl]phenyl]urea.
What is the SMILES notation for 1-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-[4-[1-(isoquinoline-4-carbonyl)piperidin-4-yl]phenyl]urea?
The canonical SMILES for 1-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-[4-[1-(isoquinoline-4-carbonyl)piperidin-4-yl]phenyl]urea is O=C(NCc1ccn2ccnc2c1)Nc1ccc(C2CCN(C(=O)c3cncc4ccccc34)CC2)cc1.
What is the InChIKey of 1-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-[4-[1-(isoquinoline-4-carbonyl)piperidin-4-yl]phenyl]urea?
The InChIKey is CJICPZFRBPVYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O2/c37-29(27-20-31-19-24-3-1-2-4-26(24)27)36-14-10-23(11-15-36)22-5-7-25(8-6-22)34-30(38)33-18-21-9-13-35-16-12-32-28(35)17-21/h1-9,12-13,16-17,19-20,23H,10-11,14-15,18H2,(H2,33,34,38).
What are the key properties of 1-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-[4-[1-(isoquinoline-4-carbonyl)piperidin-4-yl]phenyl]urea?
1-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-[4-[1-(isoquinoline-4-carbonyl)piperidin-4-yl]phenyl]urea has a molecular weight of 504.59 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-[4-[1-(isoquinoline-4-carbonyl)piperidin-4-yl]phenyl]urea is sourced from PubChem (CID 72699869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).