1-[(2S)-4-cyclopropylmorpholin-2-yl]-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]methanamine

C22H30N4O3 — CID 124545865

IUPAC1-[(2S)-4-cyclopropylmorpholin-2-yl]-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]methanamine
SMILESCn1cc(CNC[C@H]2CN(C3CC3)CCO2)c(-c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C22H30N4O3/c1-25-14-17(12-23-13-19-15-26(7-10-27-19)18-4-5-18)22(24-25)16-3-6-20-21(11-16)29-9-2-8-28-20/h3,6,11,14,18-19,23H,2,4-5,7-10,12-13,15H2,1H3/t19-/m0/s1
InChIKeyUTWOIJJMFPGUQE-IBGZPJMESA-N
MW398.51 g/mol
LogP2.20
Rot. Bonds6

About 1-[(2S)-4-cyclopropylmorpholin-2-yl]-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]methanamine

1-[(2S)-4-cyclopropylmorpholin-2-yl]-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]methanamine (PubChem CID 124545865) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-[(2S)-4-cyclopropylmorpholin-2-yl]-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]methanamine.

Molecular Properties

Compound Name1-[(2S)-4-cyclopropylmorpholin-2-yl]-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]methanamine
PubChem CID124545865
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name1-[(2S)-4-cyclopropylmorpholin-2-yl]-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]methanamine
SMILESCn1cc(CNC[C@H]2CN(C3CC3)CCO2)c(-c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C22H30N4O3/c1-25-14-17(12-23-13-19-15-26(7-10-27-19)18-4-5-18)22(24-25)16-3-6-20-21(11-16)29-9-2-8-28-20/h3,6,11,14,18-19,23H,2,4-5,7-10,12-13,15H2,1H3/t19-/m0/s1
InChIKeyUTWOIJJMFPGUQE-IBGZPJMESA-N
XLogP2.20
TPSA60.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(2S)-4-cyclopropylmorpholin-2-yl]-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]methanamine with MolForge

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Related Compounds

N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-[(2S)-4-methylmorpholin-2-yl]methanamine
CID 124542980
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
CID 34748017
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine
CID 34750200
1-(4-cyclopropylmorpholin-2-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]methanamine
CID 119124621
1-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 35593419
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)propan-1-amine
CID 119122972
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-3,4-dimethylaniline
CID 78895190
N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-1-[(2R)-4-methylmorpholin-2-yl]methanamine
CID 95977930
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 119109571
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 45175342
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-(2-methoxy-3-pyridinyl)methanamine
CID 38050801
1-[(2S)-4-cyclopropylmorpholin-2-yl]-N-[(2-methylphenyl)methyl]methanamine
CID 95338826

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-cyclopropylmorpholin-2-yl]-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]methanamine?
The IUPAC name of 1-[(2S)-4-cyclopropylmorpholin-2-yl]-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]methanamine (CID 124545865) is 1-[(2S)-4-cyclopropylmorpholin-2-yl]-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]methanamine.
What is the SMILES notation for 1-[(2S)-4-cyclopropylmorpholin-2-yl]-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]methanamine?
The canonical SMILES for 1-[(2S)-4-cyclopropylmorpholin-2-yl]-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]methanamine is Cn1cc(CNC[C@H]2CN(C3CC3)CCO2)c(-c2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of 1-[(2S)-4-cyclopropylmorpholin-2-yl]-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]methanamine?
The InChIKey is UTWOIJJMFPGUQE-IBGZPJMESA-N. The full InChI is InChI=1S/C22H30N4O3/c1-25-14-17(12-23-13-19-15-26(7-10-27-19)18-4-5-18)22(24-25)16-3-6-20-21(11-16)29-9-2-8-28-20/h3,6,11,14,18-19,23H,2,4-5,7-10,12-13,15H2,1H3/t19-/m0/s1.
What are the key properties of 1-[(2S)-4-cyclopropylmorpholin-2-yl]-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]methanamine?
1-[(2S)-4-cyclopropylmorpholin-2-yl]-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]methanamine has a molecular weight of 398.51 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-cyclopropylmorpholin-2-yl]-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]methanamine is sourced from PubChem (CID 124545865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).