ethane;1-ethyl-4-propan-2-ylpiperazine;8-(piperidin-4-ylmethyl)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;4-propylmorpholine

C35H76N6O — CID 170586577

IUPACethane;1-ethyl-4-propan-2-ylpiperazine;8-(piperidin-4-ylmethyl)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;4-propylmorpholine
SMILESCC.CC.CC(C)N1CC2CCC(C1)N2CC1CCNCC1.CCCN1CCOCC1.CCN1CCN(C(C)C)CC1
InChIInChI=1S/C15H29N3.C9H20N2.C7H15NO.2C2H6/c1-12(2)17-10-14-3-4-15(11-17)18(14)9-13-5-7-16-8-6-13;1-4-10-5-7-11(8-6-10)9(2)3;1-2-3-8-4-6-9-7-5-8;2*1-2/h12-16H,3-11H2,1-2H3;9H,4-8H2,1-3H3;2-7H2,1H3;2*1-2H3
InChIKeyHQVDJYKWTPVTJL-UHFFFAOYSA-N
MW597.03 g/mol
LogP5.36
Rot. Bonds7

About ethane;1-ethyl-4-propan-2-ylpiperazine;8-(piperidin-4-ylmethyl)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;4-propylmorpholine

ethane;1-ethyl-4-propan-2-ylpiperazine;8-(piperidin-4-ylmethyl)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;4-propylmorpholine (PubChem CID 170586577) has the molecular formula C35H76N6O and a molecular weight of 597.03 g/mol. Its IUPAC name is ethane;1-ethyl-4-propan-2-ylpiperazine;8-(piperidin-4-ylmethyl)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;4-propylmorpholine.

Molecular Properties

Compound Nameethane;1-ethyl-4-propan-2-ylpiperazine;8-(piperidin-4-ylmethyl)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;4-propylmorpholine
PubChem CID170586577
Molecular FormulaC35H76N6O
Molecular Weight597.03 g/mol
Exact Mass596.61
IUPAC Nameethane;1-ethyl-4-propan-2-ylpiperazine;8-(piperidin-4-ylmethyl)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;4-propylmorpholine
SMILESCC.CC.CC(C)N1CC2CCC(C1)N2CC1CCNCC1.CCCN1CCOCC1.CCN1CCN(C(C)C)CC1
InChIInChI=1S/C15H29N3.C9H20N2.C7H15NO.2C2H6/c1-12(2)17-10-14-3-4-15(11-17)18(14)9-13-5-7-16-8-6-13;1-4-10-5-7-11(8-6-10)9(2)3;1-2-3-8-4-6-9-7-5-8;2*1-2/h12-16H,3-11H2,1-2H3;9H,4-8H2,1-3H3;2-7H2,1H3;2*1-2H3
InChIKeyHQVDJYKWTPVTJL-UHFFFAOYSA-N
XLogP5.36
TPSA37.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.03
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethane;1-ethyl-4-propan-2-ylpiperazine;8-(piperidin-4-ylmethyl)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;4-propylmorpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-4-propan-2-ylpiperazine;8-(piperidin-4-ylmethyl)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;4-propylmorpholine?
The IUPAC name of ethane;1-ethyl-4-propan-2-ylpiperazine;8-(piperidin-4-ylmethyl)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;4-propylmorpholine (CID 170586577) is ethane;1-ethyl-4-propan-2-ylpiperazine;8-(piperidin-4-ylmethyl)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;4-propylmorpholine.
What is the SMILES notation for ethane;1-ethyl-4-propan-2-ylpiperazine;8-(piperidin-4-ylmethyl)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;4-propylmorpholine?
The canonical SMILES for ethane;1-ethyl-4-propan-2-ylpiperazine;8-(piperidin-4-ylmethyl)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;4-propylmorpholine is CC.CC.CC(C)N1CC2CCC(C1)N2CC1CCNCC1.CCCN1CCOCC1.CCN1CCN(C(C)C)CC1.
What is the InChIKey of ethane;1-ethyl-4-propan-2-ylpiperazine;8-(piperidin-4-ylmethyl)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;4-propylmorpholine?
The InChIKey is HQVDJYKWTPVTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3.C9H20N2.C7H15NO.2C2H6/c1-12(2)17-10-14-3-4-15(11-17)18(14)9-13-5-7-16-8-6-13;1-4-10-5-7-11(8-6-10)9(2)3;1-2-3-8-4-6-9-7-5-8;2*1-2/h12-16H,3-11H2,1-2H3;9H,4-8H2,1-3H3;2-7H2,1H3;2*1-2H3.
What are the key properties of ethane;1-ethyl-4-propan-2-ylpiperazine;8-(piperidin-4-ylmethyl)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;4-propylmorpholine?
ethane;1-ethyl-4-propan-2-ylpiperazine;8-(piperidin-4-ylmethyl)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;4-propylmorpholine has a molecular weight of 597.03 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-4-propan-2-ylpiperazine;8-(piperidin-4-ylmethyl)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;4-propylmorpholine is sourced from PubChem (CID 170586577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).