1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one

C22H31N5O2 — CID 95815424

IUPAC1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCNC[C@@H](Cc3cc(N(C)C)ncn3)C2)cc1
InChIInChI=1S/C22H31N5O2/c1-26(2)21-13-19(24-16-25-21)12-18-14-23-10-11-27(15-18)22(28)9-6-17-4-7-20(29-3)8-5-17/h4-5,7-8,13,16,18,23H,6,9-12,14-15H2,1-3H3/t18-/m1/s1
InChIKeyNDCHFQIKXSQHQB-GOSISDBHSA-N
MW397.52 g/mol
LogP1.77
Rot. Bonds7

About 1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one

1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one (PubChem CID 95815424) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
PubChem CID95815424
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCNC[C@@H](Cc3cc(N(C)C)ncn3)C2)cc1
InChIInChI=1S/C22H31N5O2/c1-26(2)21-13-19(24-16-25-21)12-18-14-23-10-11-27(15-18)22(28)9-6-17-4-7-20(29-3)8-5-17/h4-5,7-8,13,16,18,23H,6,9-12,14-15H2,1-3H3/t18-/m1/s1
InChIKeyNDCHFQIKXSQHQB-GOSISDBHSA-N
XLogP1.77
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 95815426
1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 95815440
1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-2-methoxyethanone
CID 110267545
1-[4-acetyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110252415
1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119934448
3-(4-methoxyphenyl)-1-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119754727
3-(4-methoxyphenyl)-1-[4-(morpholine-2-carbonyl)piperazin-1-yl]propan-1-one
CID 119754722
1-[(6R)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 95813828
1-(3-hydroxypyrrolidin-1-yl)-3-(4-methoxyphenyl)propan-1-one
CID 62917256
1-[4-[6-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 122334067
3-(4-methoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 62535020
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 115966191

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one (CID 95815424) is 1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCNC[C@@H](Cc3cc(N(C)C)ncn3)C2)cc1.
What is the InChIKey of 1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is NDCHFQIKXSQHQB-GOSISDBHSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-26(2)21-13-19(24-16-25-21)12-18-14-23-10-11-27(15-18)22(28)9-6-17-4-7-20(29-3)8-5-17/h4-5,7-8,13,16,18,23H,6,9-12,14-15H2,1-3H3/t18-/m1/s1.
What are the key properties of 1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one?
1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 397.52 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 95815424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).