4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-1-[(3R)-piperidin-3-yl]oxy-7-propan-2-yloxyisoquinoline-6-carboxamide

C27H35N5O4 — CID 170426391

IUPAC4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-1-[(3R)-piperidin-3-yl]oxy-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(O[C@@H]3CCCNC3)ncc(-c3cnn(CC4CCOCC4)c3)c2cc1C(N)=O
InChIInChI=1S/C27H35N5O4/c1-17(2)35-25-11-22-21(10-23(25)26(28)33)24(14-30-27(22)36-20-4-3-7-29-13-20)19-12-31-32(16-19)15-18-5-8-34-9-6-18/h10-12,14,16-18,20,29H,3-9,13,15H2,1-2H3,(H2,28,33)/t20-/m1/s1
InChIKeyLHBCQOUSFYXKDQ-HXUWFJFHSA-N
MW493.61 g/mol
LogP3.54
Rot. Bonds8

About 4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-1-[(3R)-piperidin-3-yl]oxy-7-propan-2-yloxyisoquinoline-6-carboxamide

4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-1-[(3R)-piperidin-3-yl]oxy-7-propan-2-yloxyisoquinoline-6-carboxamide (PubChem CID 170426391) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is 4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-1-[(3R)-piperidin-3-yl]oxy-7-propan-2-yloxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-1-[(3R)-piperidin-3-yl]oxy-7-propan-2-yloxyisoquinoline-6-carboxamide
PubChem CID170426391
Molecular FormulaC27H35N5O4
Molecular Weight493.61 g/mol
Exact Mass493.27
IUPAC Name4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-1-[(3R)-piperidin-3-yl]oxy-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(O[C@@H]3CCCNC3)ncc(-c3cnn(CC4CCOCC4)c3)c2cc1C(N)=O
InChIInChI=1S/C27H35N5O4/c1-17(2)35-25-11-22-21(10-23(25)26(28)33)24(14-30-27(22)36-20-4-3-7-29-13-20)19-12-31-32(16-19)15-18-5-8-34-9-6-18/h10-12,14,16-18,20,29H,3-9,13,15H2,1-2H3,(H2,28,33)/t20-/m1/s1
InChIKeyLHBCQOUSFYXKDQ-HXUWFJFHSA-N
XLogP3.54
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-1-[(3R)-piperidin-3-yl]oxy-7-propan-2-yloxyisoquinoline-6-carboxamide?
The IUPAC name of 4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-1-[(3R)-piperidin-3-yl]oxy-7-propan-2-yloxyisoquinoline-6-carboxamide (CID 170426391) is 4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-1-[(3R)-piperidin-3-yl]oxy-7-propan-2-yloxyisoquinoline-6-carboxamide.
What is the SMILES notation for 4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-1-[(3R)-piperidin-3-yl]oxy-7-propan-2-yloxyisoquinoline-6-carboxamide?
The canonical SMILES for 4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-1-[(3R)-piperidin-3-yl]oxy-7-propan-2-yloxyisoquinoline-6-carboxamide is CC(C)Oc1cc2c(O[C@@H]3CCCNC3)ncc(-c3cnn(CC4CCOCC4)c3)c2cc1C(N)=O.
What is the InChIKey of 4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-1-[(3R)-piperidin-3-yl]oxy-7-propan-2-yloxyisoquinoline-6-carboxamide?
The InChIKey is LHBCQOUSFYXKDQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-17(2)35-25-11-22-21(10-23(25)26(28)33)24(14-30-27(22)36-20-4-3-7-29-13-20)19-12-31-32(16-19)15-18-5-8-34-9-6-18/h10-12,14,16-18,20,29H,3-9,13,15H2,1-2H3,(H2,28,33)/t20-/m1/s1.
What are the key properties of 4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-1-[(3R)-piperidin-3-yl]oxy-7-propan-2-yloxyisoquinoline-6-carboxamide?
4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-1-[(3R)-piperidin-3-yl]oxy-7-propan-2-yloxyisoquinoline-6-carboxamide has a molecular weight of 493.61 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-1-[(3R)-piperidin-3-yl]oxy-7-propan-2-yloxyisoquinoline-6-carboxamide is sourced from PubChem (CID 170426391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).