1,4-dioxa-7-azaspiro[4.4]nonane-8-carbaldehyde;N-methyl-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanamine

C16H22N4O3 — CID 170963265

IUPAC1,4-dioxa-7-azaspiro[4.4]nonane-8-carbaldehyde;N-methyl-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanamine
SMILESCNCc1cc2cnccc2[nH]1.O=CC1CC2(CN1)OCCO2
InChIInChI=1S/C9H11N3.C7H11NO3/c1-10-6-8-4-7-5-11-3-2-9(7)12-8;9-4-6-3-7(5-8-6)10-1-2-11-7/h2-5,10,12H,6H2,1H3;4,6,8H,1-3,5H2
InChIKeyWUTSMIQQLLYGFU-UHFFFAOYSA-N
MW318.38 g/mol
LogP0.57
Rot. Bonds3

About 1,4-dioxa-7-azaspiro[4.4]nonane-8-carbaldehyde;N-methyl-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanamine

1,4-dioxa-7-azaspiro[4.4]nonane-8-carbaldehyde;N-methyl-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanamine (PubChem CID 170963265) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 1,4-dioxa-7-azaspiro[4.4]nonane-8-carbaldehyde;N-methyl-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanamine.

Molecular Properties

Compound Name1,4-dioxa-7-azaspiro[4.4]nonane-8-carbaldehyde;N-methyl-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanamine
PubChem CID170963265
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name1,4-dioxa-7-azaspiro[4.4]nonane-8-carbaldehyde;N-methyl-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanamine
SMILESCNCc1cc2cnccc2[nH]1.O=CC1CC2(CN1)OCCO2
InChIInChI=1S/C9H11N3.C7H11NO3/c1-10-6-8-4-7-5-11-3-2-9(7)12-8;9-4-6-3-7(5-8-6)10-1-2-11-7/h2-5,10,12H,6H2,1H3;4,6,8H,1-3,5H2
InChIKeyWUTSMIQQLLYGFU-UHFFFAOYSA-N
XLogP0.57
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-7-azaspiro[4.4]nonane-8-carbaldehyde;N-methyl-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanamine?
The IUPAC name of 1,4-dioxa-7-azaspiro[4.4]nonane-8-carbaldehyde;N-methyl-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanamine (CID 170963265) is 1,4-dioxa-7-azaspiro[4.4]nonane-8-carbaldehyde;N-methyl-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanamine.
What is the SMILES notation for 1,4-dioxa-7-azaspiro[4.4]nonane-8-carbaldehyde;N-methyl-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanamine?
The canonical SMILES for 1,4-dioxa-7-azaspiro[4.4]nonane-8-carbaldehyde;N-methyl-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanamine is CNCc1cc2cnccc2[nH]1.O=CC1CC2(CN1)OCCO2.
What is the InChIKey of 1,4-dioxa-7-azaspiro[4.4]nonane-8-carbaldehyde;N-methyl-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanamine?
The InChIKey is WUTSMIQQLLYGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3.C7H11NO3/c1-10-6-8-4-7-5-11-3-2-9(7)12-8;9-4-6-3-7(5-8-6)10-1-2-11-7/h2-5,10,12H,6H2,1H3;4,6,8H,1-3,5H2.
What are the key properties of 1,4-dioxa-7-azaspiro[4.4]nonane-8-carbaldehyde;N-methyl-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanamine?
1,4-dioxa-7-azaspiro[4.4]nonane-8-carbaldehyde;N-methyl-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanamine has a molecular weight of 318.38 g/mol, XLogP of 0.57, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-7-azaspiro[4.4]nonane-8-carbaldehyde;N-methyl-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanamine is sourced from PubChem (CID 170963265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).