1,4-bis[5-(7-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,4-diazepane;methane

C32H34N4O4 — CID 161259868

IUPAC1,4-bis[5-(7-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,4-diazepane;methane
SMILESC.Cc1cc(-c2ccc(N3CCCN(c4ccc(-c5cc(C)c6c(c5)OCO6)cn4)CC3)nc2)cc2c1OCO2
InChIInChI=1S/C31H30N4O4.CH4/c1-20-12-24(14-26-30(20)38-18-36-26)22-4-6-28(32-16-22)34-8-3-9-35(11-10-34)29-7-5-23(17-33-29)25-13-21(2)31-27(15-25)37-19-39-31;/h4-7,12-17H,3,8-11,18-19H2,1-2H3;1H4
InChIKeyVCKJGQRGJCKUEW-UHFFFAOYSA-N
MW538.65 g/mol
LogP6.24
Rot. Bonds4

About 1,4-bis[5-(7-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,4-diazepane;methane

1,4-bis[5-(7-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,4-diazepane;methane (PubChem CID 161259868) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is 1,4-bis[5-(7-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,4-diazepane;methane.

Molecular Properties

Compound Name1,4-bis[5-(7-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,4-diazepane;methane
PubChem CID161259868
Molecular FormulaC32H34N4O4
Molecular Weight538.65 g/mol
Exact Mass538.26
IUPAC Name1,4-bis[5-(7-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,4-diazepane;methane
SMILESC.Cc1cc(-c2ccc(N3CCCN(c4ccc(-c5cc(C)c6c(c5)OCO6)cn4)CC3)nc2)cc2c1OCO2
InChIInChI=1S/C31H30N4O4.CH4/c1-20-12-24(14-26-30(20)38-18-36-26)22-4-6-28(32-16-22)34-8-3-9-35(11-10-34)29-7-5-23(17-33-29)25-13-21(2)31-27(15-25)37-19-39-31;/h4-7,12-17H,3,8-11,18-19H2,1-2H3;1H4
InChIKeyVCKJGQRGJCKUEW-UHFFFAOYSA-N
XLogP6.24
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[5-(1,3-benzodioxol-5-yl)-2-pyridinyl]-4-(2-pyrrolidin-1-ylethyl)piperazine
CID 59465180
2-(1,3-benzodioxol-5-yl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazine
CID 58006648
5-(6-pyrrolidin-1-yl-3-pyridinyl)-2,1,3-benzoxadiazole
CID 154766227
6-[4-(1,3-benzodioxol-4-ylmethyl)-1,4-diazepan-1-yl]pyridin-3-amine
CID 67519518
4-(6-piperidin-1-yl-3-pyridinyl)aniline
CID 82119925
1,4-bis[5-(3,4-dimethoxy-5-phenylmethoxyphenyl)-2-pyridinyl]-1,4-diazepane
CID 20634961
1,3-benzodioxol-4-ylmethyl-methyl-[(6-piperidin-1-yl-3-pyridinyl)methyl]azanium
CID 176689465
1,4-bis[5-(3,5-dimethoxy-4-propan-2-yloxyphenyl)-2-pyridinyl]-1,4-diazepane;methanesulfonic acid
CID 20634982
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111843418
7-chloro-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 24628747
3-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-thiadiazole
CID 175911341
N-[2,3-dimethyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-N-ethylcyclopropanecarboxamide
CID 170243435

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[5-(7-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,4-diazepane;methane?
The IUPAC name of 1,4-bis[5-(7-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,4-diazepane;methane (CID 161259868) is 1,4-bis[5-(7-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,4-diazepane;methane.
What is the SMILES notation for 1,4-bis[5-(7-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,4-diazepane;methane?
The canonical SMILES for 1,4-bis[5-(7-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,4-diazepane;methane is C.Cc1cc(-c2ccc(N3CCCN(c4ccc(-c5cc(C)c6c(c5)OCO6)cn4)CC3)nc2)cc2c1OCO2.
What is the InChIKey of 1,4-bis[5-(7-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,4-diazepane;methane?
The InChIKey is VCKJGQRGJCKUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O4.CH4/c1-20-12-24(14-26-30(20)38-18-36-26)22-4-6-28(32-16-22)34-8-3-9-35(11-10-34)29-7-5-23(17-33-29)25-13-21(2)31-27(15-25)37-19-39-31;/h4-7,12-17H,3,8-11,18-19H2,1-2H3;1H4.
What are the key properties of 1,4-bis[5-(7-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,4-diazepane;methane?
1,4-bis[5-(7-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,4-diazepane;methane has a molecular weight of 538.65 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[5-(7-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,4-diazepane;methane is sourced from PubChem (CID 161259868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).