1-chloro-4-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]phthalazine-6-carbonitrile

C18H18ClN5O — CID 171829502

IUPAC1-chloro-4-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]phthalazine-6-carbonitrile
SMILESN#Cc1ccc2c(Cl)nnc(N[C@@H]3CCCN(C(=O)C4CC4)C3)c2c1
InChIInChI=1S/C18H18ClN5O/c19-16-14-6-3-11(9-20)8-15(14)17(23-22-16)21-13-2-1-7-24(10-13)18(25)12-4-5-12/h3,6,8,12-13H,1-2,4-5,7,10H2,(H,21,23)/t13-/m1/s1
InChIKeyUZBDQLJTESFVPO-CYBMUJFWSA-N
MW355.83 g/mol
LogP2.97
Rot. Bonds3

About 1-chloro-4-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]phthalazine-6-carbonitrile

1-chloro-4-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]phthalazine-6-carbonitrile (PubChem CID 171829502) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is 1-chloro-4-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]phthalazine-6-carbonitrile.

Molecular Properties

Compound Name1-chloro-4-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]phthalazine-6-carbonitrile
PubChem CID171829502
Molecular FormulaC18H18ClN5O
Molecular Weight355.83 g/mol
Exact Mass355.12
IUPAC Name1-chloro-4-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]phthalazine-6-carbonitrile
SMILESN#Cc1ccc2c(Cl)nnc(N[C@@H]3CCCN(C(=O)C4CC4)C3)c2c1
InChIInChI=1S/C18H18ClN5O/c19-16-14-6-3-11(9-20)8-15(14)17(23-22-16)21-13-2-1-7-24(10-13)18(25)12-4-5-12/h3,6,8,12-13H,1-2,4-5,7,10H2,(H,21,23)/t13-/m1/s1
InChIKeyUZBDQLJTESFVPO-CYBMUJFWSA-N
XLogP2.97
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 57581508
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CID 57581516
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CID 58379067
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CID 64431860
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CID 76610688
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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]phthalazine-6-carbonitrile?
The IUPAC name of 1-chloro-4-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]phthalazine-6-carbonitrile (CID 171829502) is 1-chloro-4-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]phthalazine-6-carbonitrile.
What is the SMILES notation for 1-chloro-4-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]phthalazine-6-carbonitrile?
The canonical SMILES for 1-chloro-4-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]phthalazine-6-carbonitrile is N#Cc1ccc2c(Cl)nnc(N[C@@H]3CCCN(C(=O)C4CC4)C3)c2c1.
What is the InChIKey of 1-chloro-4-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]phthalazine-6-carbonitrile?
The InChIKey is UZBDQLJTESFVPO-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18ClN5O/c19-16-14-6-3-11(9-20)8-15(14)17(23-22-16)21-13-2-1-7-24(10-13)18(25)12-4-5-12/h3,6,8,12-13H,1-2,4-5,7,10H2,(H,21,23)/t13-/m1/s1.
What are the key properties of 1-chloro-4-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]phthalazine-6-carbonitrile?
1-chloro-4-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]phthalazine-6-carbonitrile has a molecular weight of 355.83 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]phthalazine-6-carbonitrile is sourced from PubChem (CID 171829502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).