[(3R,4S)-1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol

C23H24ClN5O2 — CID 59072043

IUPAC[(3R,4S)-1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
SMILES[C-]#[N+]c1ccc2c(N3C[C@@H](CO)[C@@H](CO)C3)nnc(NCc3ccc(C)c(Cl)c3)c2c1
InChIInChI=1S/C23H24ClN5O2/c1-14-3-4-15(7-21(14)24)9-26-22-20-8-18(25-2)5-6-19(20)23(28-27-22)29-10-16(12-30)17(11-29)13-31/h3-8,16-17,30-31H,9-13H2,1H3,(H,26,27)/t16-,17+
InChIKeyWJAQXOYOPVSSHF-CALCHBBNSA-N
MW437.93 g/mol
LogP3.79
Rot. Bonds6

About [(3R,4S)-1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol

[(3R,4S)-1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol (PubChem CID 59072043) has the molecular formula C23H24ClN5O2 and a molecular weight of 437.93 g/mol. Its IUPAC name is [(3R,4S)-1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4S)-1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
PubChem CID59072043
Molecular FormulaC23H24ClN5O2
Molecular Weight437.93 g/mol
Exact Mass437.16
IUPAC Name[(3R,4S)-1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
SMILES[C-]#[N+]c1ccc2c(N3C[C@@H](CO)[C@@H](CO)C3)nnc(NCc3ccc(C)c(Cl)c3)c2c1
InChIInChI=1S/C23H24ClN5O2/c1-14-3-4-15(7-21(14)24)9-26-22-20-8-18(25-2)5-6-19(20)23(28-27-22)29-10-16(12-30)17(11-29)13-31/h3-8,16-17,30-31H,9-13H2,1H3,(H,26,27)/t16-,17+
InChIKeyWJAQXOYOPVSSHF-CALCHBBNSA-N
XLogP3.79
TPSA85.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

[(3R,4S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
CID 59924569
1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol
CID 18342439
N-[(3-chloro-4-methylphenyl)methyl]-7-isocyano-4-(4-methylidenepiperidin-1-yl)phthalazin-1-amine
CID 20628234
[1-[4-[(3-bromo-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-yl]methanol
CID 20628149
2-[1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propanoic acid;hydrochloride
CID 159620227
6-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]-6-azaspiro[3.4]octan-2-ol;hydrochloride
CID 158015426
[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]methanol
CID 18342428
[1-[4-[(3-bromo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-yl]methanol;hydrochloride
CID 158874888
2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propan-1-ol
CID 18342460
N-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ylidene]hydroxylamine
CID 18342430
N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-pyrimidin-2-ylpiperazin-1-yl)phthalazin-1-amine
CID 20646862
1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidine-4-carbonitrile
CID 18342431

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4S)-1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol (CID 59072043) is [(3R,4S)-1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4S)-1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4S)-1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol is [C-]#[N+]c1ccc2c(N3C[C@@H](CO)[C@@H](CO)C3)nnc(NCc3ccc(C)c(Cl)c3)c2c1.
What is the InChIKey of [(3R,4S)-1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol?
The InChIKey is WJAQXOYOPVSSHF-CALCHBBNSA-N. The full InChI is InChI=1S/C23H24ClN5O2/c1-14-3-4-15(7-21(14)24)9-26-22-20-8-18(25-2)5-6-19(20)23(28-27-22)29-10-16(12-30)17(11-29)13-31/h3-8,16-17,30-31H,9-13H2,1H3,(H,26,27)/t16-,17+.
What are the key properties of [(3R,4S)-1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol?
[(3R,4S)-1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol has a molecular weight of 437.93 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 59072043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).