N-[3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-4-chlorophthalazin-1-amine

C24H28ClN5 — CID 13362502

IUPACN-[3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-4-chlorophthalazin-1-amine
SMILESClc1nnc(Nc2cc(CN3CCCC3)cc(CN3CCCC3)c2)c2ccccc12
InChIInChI=1S/C24H28ClN5/c25-23-21-7-1-2-8-22(21)24(28-27-23)26-20-14-18(16-29-9-3-4-10-29)13-19(15-20)17-30-11-5-6-12-30/h1-2,7-8,13-15H,3-6,9-12,16-17H2,(H,26,28)
InChIKeyDLJVMMRHBUUNQB-UHFFFAOYSA-N
MW421.98 g/mol
LogP5.22
Rot. Bonds6

About N-[3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-4-chlorophthalazin-1-amine

N-[3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-4-chlorophthalazin-1-amine (PubChem CID 13362502) has the molecular formula C24H28ClN5 and a molecular weight of 421.98 g/mol. Its IUPAC name is N-[3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-4-chlorophthalazin-1-amine.

Molecular Properties

Compound NameN-[3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-4-chlorophthalazin-1-amine
PubChem CID13362502
Molecular FormulaC24H28ClN5
Molecular Weight421.98 g/mol
Exact Mass421.20
IUPAC NameN-[3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-4-chlorophthalazin-1-amine
SMILESClc1nnc(Nc2cc(CN3CCCC3)cc(CN3CCCC3)c2)c2ccccc12
InChIInChI=1S/C24H28ClN5/c25-23-21-7-1-2-8-22(21)24(28-27-23)26-20-14-18(16-29-9-3-4-10-29)13-19(15-20)17-30-11-5-6-12-30/h1-2,7-8,13-15H,3-6,9-12,16-17H2,(H,26,28)
InChIKeyDLJVMMRHBUUNQB-UHFFFAOYSA-N
XLogP5.22
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.98
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-4-chlorophthalazin-1-amine?
The IUPAC name of N-[3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-4-chlorophthalazin-1-amine (CID 13362502) is N-[3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-4-chlorophthalazin-1-amine.
What is the SMILES notation for N-[3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-4-chlorophthalazin-1-amine?
The canonical SMILES for N-[3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-4-chlorophthalazin-1-amine is Clc1nnc(Nc2cc(CN3CCCC3)cc(CN3CCCC3)c2)c2ccccc12.
What is the InChIKey of N-[3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-4-chlorophthalazin-1-amine?
The InChIKey is DLJVMMRHBUUNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5/c25-23-21-7-1-2-8-22(21)24(28-27-23)26-20-14-18(16-29-9-3-4-10-29)13-19(15-20)17-30-11-5-6-12-30/h1-2,7-8,13-15H,3-6,9-12,16-17H2,(H,26,28).
What are the key properties of N-[3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-4-chlorophthalazin-1-amine?
N-[3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-4-chlorophthalazin-1-amine has a molecular weight of 421.98 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-4-chlorophthalazin-1-amine is sourced from PubChem (CID 13362502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).