ethane;2-(2-piperidin-1-ylethyl)-7-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4H-imidazo[2,1-c][1,4]benzoxazine

C33H46N4O2 — CID 145268964

IUPACethane;2-(2-piperidin-1-ylethyl)-7-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4H-imidazo[2,1-c][1,4]benzoxazine
SMILESCC.CC(C)N1CCC(Oc2ccc(-c3ccc4c(c3)OCc3nc(CCN5CCCCC5)cn3-4)cc2)CC1
InChIInChI=1S/C31H40N4O2.C2H6/c1-23(2)34-18-13-28(14-19-34)37-27-9-6-24(7-10-27)25-8-11-29-30(20-25)36-22-31-32-26(21-35(29)31)12-17-33-15-4-3-5-16-33;1-2/h6-11,20-21,23,28H,3-5,12-19,22H2,1-2H3;1-2H3
InChIKeyUJOVMLNHKGQXSN-UHFFFAOYSA-N
MW530.76 g/mol
LogP6.74
Rot. Bonds7

About ethane;2-(2-piperidin-1-ylethyl)-7-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4H-imidazo[2,1-c][1,4]benzoxazine

ethane;2-(2-piperidin-1-ylethyl)-7-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4H-imidazo[2,1-c][1,4]benzoxazine (PubChem CID 145268964) has the molecular formula C33H46N4O2 and a molecular weight of 530.76 g/mol. Its IUPAC name is ethane;2-(2-piperidin-1-ylethyl)-7-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4H-imidazo[2,1-c][1,4]benzoxazine.

Molecular Properties

Compound Nameethane;2-(2-piperidin-1-ylethyl)-7-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4H-imidazo[2,1-c][1,4]benzoxazine
PubChem CID145268964
Molecular FormulaC33H46N4O2
Molecular Weight530.76 g/mol
Exact Mass530.36
IUPAC Nameethane;2-(2-piperidin-1-ylethyl)-7-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4H-imidazo[2,1-c][1,4]benzoxazine
SMILESCC.CC(C)N1CCC(Oc2ccc(-c3ccc4c(c3)OCc3nc(CCN5CCCCC5)cn3-4)cc2)CC1
InChIInChI=1S/C31H40N4O2.C2H6/c1-23(2)34-18-13-28(14-19-34)37-27-9-6-24(7-10-27)25-8-11-29-30(20-25)36-22-31-32-26(21-35(29)31)12-17-33-15-4-3-5-16-33;1-2/h6-11,20-21,23,28H,3-5,12-19,22H2,1-2H3;1-2H3
InChIKeyUJOVMLNHKGQXSN-UHFFFAOYSA-N
XLogP6.74
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.76
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;2-(2-piperidin-1-ylethyl)-7-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4H-imidazo[2,1-c][1,4]benzoxazine?
The IUPAC name of ethane;2-(2-piperidin-1-ylethyl)-7-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4H-imidazo[2,1-c][1,4]benzoxazine (CID 145268964) is ethane;2-(2-piperidin-1-ylethyl)-7-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4H-imidazo[2,1-c][1,4]benzoxazine.
What is the SMILES notation for ethane;2-(2-piperidin-1-ylethyl)-7-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4H-imidazo[2,1-c][1,4]benzoxazine?
The canonical SMILES for ethane;2-(2-piperidin-1-ylethyl)-7-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4H-imidazo[2,1-c][1,4]benzoxazine is CC.CC(C)N1CCC(Oc2ccc(-c3ccc4c(c3)OCc3nc(CCN5CCCCC5)cn3-4)cc2)CC1.
What is the InChIKey of ethane;2-(2-piperidin-1-ylethyl)-7-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4H-imidazo[2,1-c][1,4]benzoxazine?
The InChIKey is UJOVMLNHKGQXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O2.C2H6/c1-23(2)34-18-13-28(14-19-34)37-27-9-6-24(7-10-27)25-8-11-29-30(20-25)36-22-31-32-26(21-35(29)31)12-17-33-15-4-3-5-16-33;1-2/h6-11,20-21,23,28H,3-5,12-19,22H2,1-2H3;1-2H3.
What are the key properties of ethane;2-(2-piperidin-1-ylethyl)-7-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4H-imidazo[2,1-c][1,4]benzoxazine?
ethane;2-(2-piperidin-1-ylethyl)-7-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4H-imidazo[2,1-c][1,4]benzoxazine has a molecular weight of 530.76 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(2-piperidin-1-ylethyl)-7-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4H-imidazo[2,1-c][1,4]benzoxazine is sourced from PubChem (CID 145268964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).