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

C23H24ClN5O3 — CID 59924569

IUPAC[(3R,4S)-1-[4-[(3-chloro-4-methoxyphenyl)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(OC)c(Cl)c3)c2c1
InChIInChI=1S/C23H24ClN5O3/c1-25-17-4-5-18-19(8-17)22(26-9-14-3-6-21(32-2)20(24)7-14)27-28-23(18)29-10-15(12-30)16(11-29)13-31/h3-8,15-16,30-31H,9-13H2,2H3,(H,26,27)/t15-,16+
InChIKeyZXZHZTRSSONKQE-IYBDPMFKSA-N
MW453.93 g/mol
LogP3.49
Rot. Bonds7

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

[(3R,4S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol (PubChem CID 59924569) has the molecular formula C23H24ClN5O3 and a molecular weight of 453.93 g/mol. Its IUPAC name is [(3R,4S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
PubChem CID59924569
Molecular FormulaC23H24ClN5O3
Molecular Weight453.93 g/mol
Exact Mass453.16
IUPAC Name[(3R,4S)-1-[4-[(3-chloro-4-methoxyphenyl)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(OC)c(Cl)c3)c2c1
InChIInChI=1S/C23H24ClN5O3/c1-25-17-4-5-18-19(8-17)22(26-9-14-3-6-21(32-2)20(24)7-14)27-28-23(18)29-10-15(12-30)16(11-29)13-31/h3-8,15-16,30-31H,9-13H2,2H3,(H,26,27)/t15-,16+
InChIKeyZXZHZTRSSONKQE-IYBDPMFKSA-N
XLogP3.49
TPSA95.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]methanol
CID 18342428
[(3R,4S)-1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
CID 59072043
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
[1-[4-[(3-bromo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-yl]methanol;hydrochloride
CID 158874888
3-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]amino]propan-1-ol
CID 20646836
4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-6-isocyanophthalazin-1-amine
CID 20646843
8-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-2-oxa-8-azaspiro[4.5]decan-3-one
CID 18342503
1-[4-[(3-iodo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol;hydrochloride
CID 162243259
1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol
CID 18342439

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol (CID 59924569) is [(3R,4S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4S)-1-[4-[(3-chloro-4-methoxyphenyl)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(OC)c(Cl)c3)c2c1.
What is the InChIKey of [(3R,4S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol?
The InChIKey is ZXZHZTRSSONKQE-IYBDPMFKSA-N. The full InChI is InChI=1S/C23H24ClN5O3/c1-25-17-4-5-18-19(8-17)22(26-9-14-3-6-21(32-2)20(24)7-14)27-28-23(18)29-10-15(12-30)16(11-29)13-31/h3-8,15-16,30-31H,9-13H2,2H3,(H,26,27)/t15-,16+.
What are the key properties of [(3R,4S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol?
[(3R,4S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol has a molecular weight of 453.93 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 59924569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).