ethane;8-[5-[1-(9-methoxynonyl)piperidin-4-yl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane

C30H55N5O — CID 155739656

IUPACethane;8-[5-[1-(9-methoxynonyl)piperidin-4-yl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
SMILESCC.COCCCCCCCCCN1CCC(c2cnc(N3C4CCC3CN(C(C)C)C4)nc2)CC1
InChIInChI=1S/C28H49N5O.C2H6/c1-23(2)32-21-26-11-12-27(22-32)33(26)28-29-19-25(20-30-28)24-13-16-31(17-14-24)15-9-7-5-4-6-8-10-18-34-3;1-2/h19-20,23-24,26-27H,4-18,21-22H2,1-3H3;1-2H3
InChIKeyWQNKOAVDQDNRST-UHFFFAOYSA-N
MW501.80 g/mol
LogP6.12
Rot. Bonds13

About ethane;8-[5-[1-(9-methoxynonyl)piperidin-4-yl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane

ethane;8-[5-[1-(9-methoxynonyl)piperidin-4-yl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane (PubChem CID 155739656) has the molecular formula C30H55N5O and a molecular weight of 501.80 g/mol. Its IUPAC name is ethane;8-[5-[1-(9-methoxynonyl)piperidin-4-yl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Nameethane;8-[5-[1-(9-methoxynonyl)piperidin-4-yl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
PubChem CID155739656
Molecular FormulaC30H55N5O
Molecular Weight501.80 g/mol
Exact Mass501.44
IUPAC Nameethane;8-[5-[1-(9-methoxynonyl)piperidin-4-yl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
SMILESCC.COCCCCCCCCCN1CCC(c2cnc(N3C4CCC3CN(C(C)C)C4)nc2)CC1
InChIInChI=1S/C28H49N5O.C2H6/c1-23(2)32-21-26-11-12-27(22-32)33(26)28-29-19-25(20-30-28)24-13-16-31(17-14-24)15-9-7-5-4-6-8-10-18-34-3;1-2/h19-20,23-24,26-27H,4-18,21-22H2,1-3H3;1-2H3
InChIKeyWQNKOAVDQDNRST-UHFFFAOYSA-N
XLogP6.12
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.80
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;8-[5-[1-(9-methoxynonyl)piperidin-4-yl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of ethane;8-[5-[1-(9-methoxynonyl)piperidin-4-yl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane (CID 155739656) is ethane;8-[5-[1-(9-methoxynonyl)piperidin-4-yl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for ethane;8-[5-[1-(9-methoxynonyl)piperidin-4-yl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for ethane;8-[5-[1-(9-methoxynonyl)piperidin-4-yl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane is CC.COCCCCCCCCCN1CCC(c2cnc(N3C4CCC3CN(C(C)C)C4)nc2)CC1.
What is the InChIKey of ethane;8-[5-[1-(9-methoxynonyl)piperidin-4-yl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is WQNKOAVDQDNRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49N5O.C2H6/c1-23(2)32-21-26-11-12-27(22-32)33(26)28-29-19-25(20-30-28)24-13-16-31(17-14-24)15-9-7-5-4-6-8-10-18-34-3;1-2/h19-20,23-24,26-27H,4-18,21-22H2,1-3H3;1-2H3.
What are the key properties of ethane;8-[5-[1-(9-methoxynonyl)piperidin-4-yl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane?
ethane;8-[5-[1-(9-methoxynonyl)piperidin-4-yl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 501.80 g/mol, XLogP of 6.12, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;8-[5-[1-(9-methoxynonyl)piperidin-4-yl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 155739656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).