N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine;dihydrochloride

C27H39Cl2N5O — CID 68920583

IUPACN,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine;dihydrochloride
SMILESCN(C)Cc1c(N2CCCCC2)ccc2c(CCC3CCN(c4ccccn4)CC3)noc12.Cl.Cl
InChIInChI=1S/C27H37N5O.2ClH/c1-30(2)20-23-25(31-16-6-3-7-17-31)12-10-22-24(29-33-27(22)23)11-9-21-13-18-32(19-14-21)26-8-4-5-15-28-26;;/h4-5,8,10,12,15,21H,3,6-7,9,11,13-14,16-20H2,1-2H3;2*1H
InChIKeyRFMQTWSTTBNEQO-UHFFFAOYSA-N
MW520.55 g/mol
LogP5.97
Rot. Bonds7

About N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine;dihydrochloride

N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine;dihydrochloride (PubChem CID 68920583) has the molecular formula C27H39Cl2N5O and a molecular weight of 520.55 g/mol. Its IUPAC name is N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine;dihydrochloride.

Molecular Properties

Compound NameN,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine;dihydrochloride
PubChem CID68920583
Molecular FormulaC27H39Cl2N5O
Molecular Weight520.55 g/mol
Exact Mass519.25
IUPAC NameN,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine;dihydrochloride
SMILESCN(C)Cc1c(N2CCCCC2)ccc2c(CCC3CCN(c4ccccn4)CC3)noc12.Cl.Cl
InChIInChI=1S/C27H37N5O.2ClH/c1-30(2)20-23-25(31-16-6-3-7-17-31)12-10-22-24(29-33-27(22)23)11-9-21-13-18-32(19-14-21)26-8-4-5-15-28-26;;/h4-5,8,10,12,15,21H,3,6-7,9,11,13-14,16-20H2,1-2H3;2*1H
InChIKeyRFMQTWSTTBNEQO-UHFFFAOYSA-N
XLogP5.97
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.55
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine;dihydrochloride?
The IUPAC name of N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine;dihydrochloride (CID 68920583) is N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine;dihydrochloride.
What is the SMILES notation for N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine;dihydrochloride?
The canonical SMILES for N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine;dihydrochloride is CN(C)Cc1c(N2CCCCC2)ccc2c(CCC3CCN(c4ccccn4)CC3)noc12.Cl.Cl.
What is the InChIKey of N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine;dihydrochloride?
The InChIKey is RFMQTWSTTBNEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O.2ClH/c1-30(2)20-23-25(31-16-6-3-7-17-31)12-10-22-24(29-33-27(22)23)11-9-21-13-18-32(19-14-21)26-8-4-5-15-28-26;;/h4-5,8,10,12,15,21H,3,6-7,9,11,13-14,16-20H2,1-2H3;2*1H.
What are the key properties of N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine;dihydrochloride?
N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine;dihydrochloride has a molecular weight of 520.55 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine;dihydrochloride is sourced from PubChem (CID 68920583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).