N-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

C31H41N5O8 — CID 171670153

IUPACN-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1ccc(-n2c(C)cc(CN(CCN3CCOCC3)Cc3cccnc3)c2C)nc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C25H33N5O.C6H8O7/c1-20-6-7-25(27-16-20)30-21(2)15-24(22(30)3)19-29(18-23-5-4-8-26-17-23)10-9-28-11-13-31-14-12-28;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-8,15-17H,9-14,18-19H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyVDLFOVMBTCHQDD-UHFFFAOYSA-N
MW611.70 g/mol
LogP2.28
Rot. Bonds13

About N-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

N-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171670153) has the molecular formula C31H41N5O8 and a molecular weight of 611.70 g/mol. Its IUPAC name is N-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171670153
Molecular FormulaC31H41N5O8
Molecular Weight611.70 g/mol
Exact Mass611.30
IUPAC NameN-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1ccc(-n2c(C)cc(CN(CCN3CCOCC3)Cc3cccnc3)c2C)nc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C25H33N5O.C6H8O7/c1-20-6-7-25(27-16-20)30-21(2)15-24(22(30)3)19-29(18-23-5-4-8-26-17-23)10-9-28-11-13-31-14-12-28;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-8,15-17H,9-14,18-19H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyVDLFOVMBTCHQDD-UHFFFAOYSA-N
XLogP2.28
TPSA178.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.70
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171670153) is N-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is Cc1ccc(-n2c(C)cc(CN(CCN3CCOCC3)Cc3cccnc3)c2C)nc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is VDLFOVMBTCHQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O.C6H8O7/c1-20-6-7-25(27-16-20)30-21(2)15-24(22(30)3)19-29(18-23-5-4-8-26-17-23)10-9-28-11-13-31-14-12-28;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-8,15-17H,9-14,18-19H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of N-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
N-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 611.70 g/mol, XLogP of 2.28, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171670153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).