2-[[4-[1-(7-ethyl-9aH-pyrazino[1,2-a]pyrimidin-3-yl)piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]pentanedial

C31H35N5O3 — CID 176987918

IUPAC2-[[4-[1-(7-ethyl-9aH-pyrazino[1,2-a]pyrimidin-3-yl)piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]pentanedial
SMILESCCC1=CN2C=C(N3CCC(c4ccc(N(C)C(C=O)CCC=O)c5c(C=O)cccc45)CC3)C=NC2C=N1
InChIInChI=1S/C31H35N5O3/c1-3-24-18-36-19-26(16-33-30(36)17-32-24)35-13-11-22(12-14-35)27-9-10-29(34(2)25(21-39)7-5-15-37)31-23(20-38)6-4-8-28(27)31/h4,6,8-10,15-22,25,30H,3,5,7,11-14H2,1-2H3
InChIKeyVOHRZJVLNZRZHD-UHFFFAOYSA-N
MW525.65 g/mol
LogP4.70
Rot. Bonds10

About 2-[[4-[1-(7-ethyl-9aH-pyrazino[1,2-a]pyrimidin-3-yl)piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]pentanedial

2-[[4-[1-(7-ethyl-9aH-pyrazino[1,2-a]pyrimidin-3-yl)piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]pentanedial (PubChem CID 176987918) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-[[4-[1-(7-ethyl-9aH-pyrazino[1,2-a]pyrimidin-3-yl)piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]pentanedial.

Molecular Properties

Compound Name2-[[4-[1-(7-ethyl-9aH-pyrazino[1,2-a]pyrimidin-3-yl)piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]pentanedial
PubChem CID176987918
Molecular FormulaC31H35N5O3
Molecular Weight525.65 g/mol
Exact Mass525.27
IUPAC Name2-[[4-[1-(7-ethyl-9aH-pyrazino[1,2-a]pyrimidin-3-yl)piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]pentanedial
SMILESCCC1=CN2C=C(N3CCC(c4ccc(N(C)C(C=O)CCC=O)c5c(C=O)cccc45)CC3)C=NC2C=N1
InChIInChI=1S/C31H35N5O3/c1-3-24-18-36-19-26(16-33-30(36)17-32-24)35-13-11-22(12-14-35)27-9-10-29(34(2)25(21-39)7-5-15-37)31-23(20-38)6-4-8-28(27)31/h4,6,8-10,15-22,25,30H,3,5,7,11-14H2,1-2H3
InChIKeyVOHRZJVLNZRZHD-UHFFFAOYSA-N
XLogP4.70
TPSA85.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(7-ethyl-9aH-pyrazino[1,2-a]pyrimidin-3-yl)piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]pentanedial?
The IUPAC name of 2-[[4-[1-(7-ethyl-9aH-pyrazino[1,2-a]pyrimidin-3-yl)piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]pentanedial (CID 176987918) is 2-[[4-[1-(7-ethyl-9aH-pyrazino[1,2-a]pyrimidin-3-yl)piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]pentanedial.
What is the SMILES notation for 2-[[4-[1-(7-ethyl-9aH-pyrazino[1,2-a]pyrimidin-3-yl)piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]pentanedial?
The canonical SMILES for 2-[[4-[1-(7-ethyl-9aH-pyrazino[1,2-a]pyrimidin-3-yl)piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]pentanedial is CCC1=CN2C=C(N3CCC(c4ccc(N(C)C(C=O)CCC=O)c5c(C=O)cccc45)CC3)C=NC2C=N1.
What is the InChIKey of 2-[[4-[1-(7-ethyl-9aH-pyrazino[1,2-a]pyrimidin-3-yl)piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]pentanedial?
The InChIKey is VOHRZJVLNZRZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3/c1-3-24-18-36-19-26(16-33-30(36)17-32-24)35-13-11-22(12-14-35)27-9-10-29(34(2)25(21-39)7-5-15-37)31-23(20-38)6-4-8-28(27)31/h4,6,8-10,15-22,25,30H,3,5,7,11-14H2,1-2H3.
What are the key properties of 2-[[4-[1-(7-ethyl-9aH-pyrazino[1,2-a]pyrimidin-3-yl)piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]pentanedial?
2-[[4-[1-(7-ethyl-9aH-pyrazino[1,2-a]pyrimidin-3-yl)piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]pentanedial has a molecular weight of 525.65 g/mol, XLogP of 4.70, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(7-ethyl-9aH-pyrazino[1,2-a]pyrimidin-3-yl)piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]pentanedial is sourced from PubChem (CID 176987918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).