4-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-7-[(Z)-prop-1-enyl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carbaldehyde

C25H30ClN5O3 — CID 89320401

IUPAC4-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-7-[(Z)-prop-1-enyl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carbaldehyde
SMILESC/C=C\c1ncc(Cl)c2c1N(C=O)CC2CN1CCC(NCc2cc3c(cn2)OCCO3)CC1
InChIInChI=1S/C25H30ClN5O3/c1-2-3-21-25-24(20(26)12-29-21)17(15-31(25)16-32)14-30-6-4-18(5-7-30)27-11-19-10-22-23(13-28-19)34-9-8-33-22/h2-3,10,12-13,16-18,27H,4-9,11,14-15H2,1H3/b3-2-
InChIKeyJFYTZRVGNOHQEO-IHWYPQMZSA-N
MW484.00 g/mol
LogP3.25
Rot. Bonds7

About 4-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-7-[(Z)-prop-1-enyl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carbaldehyde

4-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-7-[(Z)-prop-1-enyl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carbaldehyde (PubChem CID 89320401) has the molecular formula C25H30ClN5O3 and a molecular weight of 484.00 g/mol. Its IUPAC name is 4-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-7-[(Z)-prop-1-enyl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carbaldehyde.

Molecular Properties

Compound Name4-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-7-[(Z)-prop-1-enyl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carbaldehyde
PubChem CID89320401
Molecular FormulaC25H30ClN5O3
Molecular Weight484.00 g/mol
Exact Mass483.20
IUPAC Name4-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-7-[(Z)-prop-1-enyl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carbaldehyde
SMILESC/C=C\c1ncc(Cl)c2c1N(C=O)CC2CN1CCC(NCc2cc3c(cn2)OCCO3)CC1
InChIInChI=1S/C25H30ClN5O3/c1-2-3-21-25-24(20(26)12-29-21)17(15-31(25)16-32)14-30-6-4-18(5-7-30)27-11-19-10-22-23(13-28-19)34-9-8-33-22/h2-3,10,12-13,16-18,27H,4-9,11,14-15H2,1H3/b3-2-
InChIKeyJFYTZRVGNOHQEO-IHWYPQMZSA-N
XLogP3.25
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-7-[(Z)-prop-1-enyl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-7-[(Z)-prop-1-enyl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carbaldehyde?
The IUPAC name of 4-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-7-[(Z)-prop-1-enyl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carbaldehyde (CID 89320401) is 4-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-7-[(Z)-prop-1-enyl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carbaldehyde.
What is the SMILES notation for 4-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-7-[(Z)-prop-1-enyl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carbaldehyde?
The canonical SMILES for 4-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-7-[(Z)-prop-1-enyl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carbaldehyde is C/C=C\c1ncc(Cl)c2c1N(C=O)CC2CN1CCC(NCc2cc3c(cn2)OCCO3)CC1.
What is the InChIKey of 4-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-7-[(Z)-prop-1-enyl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carbaldehyde?
The InChIKey is JFYTZRVGNOHQEO-IHWYPQMZSA-N. The full InChI is InChI=1S/C25H30ClN5O3/c1-2-3-21-25-24(20(26)12-29-21)17(15-31(25)16-32)14-30-6-4-18(5-7-30)27-11-19-10-22-23(13-28-19)34-9-8-33-22/h2-3,10,12-13,16-18,27H,4-9,11,14-15H2,1H3/b3-2-.
What are the key properties of 4-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-7-[(Z)-prop-1-enyl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carbaldehyde?
4-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-7-[(Z)-prop-1-enyl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carbaldehyde has a molecular weight of 484.00 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-7-[(Z)-prop-1-enyl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carbaldehyde is sourced from PubChem (CID 89320401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).