(2-chloro-3-pyridinyl)-[4-[(3,7-dihydro-2H-[1,4]dioxino[2,3-e]indol-2-ylmethylamino)methyl]piperidin-1-yl]methanone

C23H25ClN4O3 — CID 18689962

IUPAC(2-chloro-3-pyridinyl)-[4-[(3,7-dihydro-2H-[1,4]dioxino[2,3-e]indol-2-ylmethylamino)methyl]piperidin-1-yl]methanone
SMILESO=C(c1cccnc1Cl)N1CCC(CNCC2COc3ccc4[nH]ccc4c3O2)CC1
InChIInChI=1S/C23H25ClN4O3/c24-22-18(2-1-8-27-22)23(29)28-10-6-15(7-11-28)12-25-13-16-14-30-20-4-3-19-17(5-9-26-19)21(20)31-16/h1-5,8-9,15-16,25-26H,6-7,10-14H2
InChIKeyNPISSRHQLDUEDW-UHFFFAOYSA-N
MW440.93 g/mol
LogP3.50
Rot. Bonds5

About (2-chloro-3-pyridinyl)-[4-[(3,7-dihydro-2H-[1,4]dioxino[2,3-e]indol-2-ylmethylamino)methyl]piperidin-1-yl]methanone

(2-chloro-3-pyridinyl)-[4-[(3,7-dihydro-2H-[1,4]dioxino[2,3-e]indol-2-ylmethylamino)methyl]piperidin-1-yl]methanone (PubChem CID 18689962) has the molecular formula C23H25ClN4O3 and a molecular weight of 440.93 g/mol. Its IUPAC name is (2-chloro-3-pyridinyl)-[4-[(3,7-dihydro-2H-[1,4]dioxino[2,3-e]indol-2-ylmethylamino)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-3-pyridinyl)-[4-[(3,7-dihydro-2H-[1,4]dioxino[2,3-e]indol-2-ylmethylamino)methyl]piperidin-1-yl]methanone
PubChem CID18689962
Molecular FormulaC23H25ClN4O3
Molecular Weight440.93 g/mol
Exact Mass440.16
IUPAC Name(2-chloro-3-pyridinyl)-[4-[(3,7-dihydro-2H-[1,4]dioxino[2,3-e]indol-2-ylmethylamino)methyl]piperidin-1-yl]methanone
SMILESO=C(c1cccnc1Cl)N1CCC(CNCC2COc3ccc4[nH]ccc4c3O2)CC1
InChIInChI=1S/C23H25ClN4O3/c24-22-18(2-1-8-27-22)23(29)28-10-6-15(7-11-28)12-25-13-16-14-30-20-4-3-19-17(5-9-26-19)21(20)31-16/h1-5,8-9,15-16,25-26H,6-7,10-14H2
InChIKeyNPISSRHQLDUEDW-UHFFFAOYSA-N
XLogP3.50
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2-chloro-3-pyridinyl)-[4-[(3,7-dihydro-2H-[1,4]dioxino[2,3-e]indol-2-ylmethylamino)methyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

2-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]acetic acid
CID 113227915
[4-(ethylaminomethyl)piperidin-1-yl]-(1H-indol-4-yl)methanone
CID 80550607
[(2S)-3,7-dihydro-2H-[1,4]dioxino[2,3-e]indol-2-yl]methanol
CID 11138224
(2-chloro-3-pyridinyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 97169687
(2-chloro-3-pyridinyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61226414
[4-(ethylaminomethyl)piperidin-1-yl]-quinolin-8-ylmethanone
CID 119646450
[(3S)-3-aminopyrrolidin-1-yl]-(2-chloro-3-pyridinyl)methanone;hydrochloride
CID 71643927
(3-aminopyrrolidin-1-yl)-(2-chloro-3-pyridinyl)methanone;hydrochloride
CID 71644269
(4-benzylpiperidin-1-yl)-(1H-indol-4-yl)methanone
CID 112828614
(2-chloro-3-pyridinyl)-(7-oxa-3-azabicyclo[4.1.0]heptan-3-yl)methanone
CID 119054617
(2-chloro-3-pyridinyl)-(3-ethylpiperidin-1-yl)methanone
CID 43430237
3-[4-(ethylaminomethyl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 80551458

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-pyridinyl)-[4-[(3,7-dihydro-2H-[1,4]dioxino[2,3-e]indol-2-ylmethylamino)methyl]piperidin-1-yl]methanone?
The IUPAC name of (2-chloro-3-pyridinyl)-[4-[(3,7-dihydro-2H-[1,4]dioxino[2,3-e]indol-2-ylmethylamino)methyl]piperidin-1-yl]methanone (CID 18689962) is (2-chloro-3-pyridinyl)-[4-[(3,7-dihydro-2H-[1,4]dioxino[2,3-e]indol-2-ylmethylamino)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-3-pyridinyl)-[4-[(3,7-dihydro-2H-[1,4]dioxino[2,3-e]indol-2-ylmethylamino)methyl]piperidin-1-yl]methanone?
The canonical SMILES for (2-chloro-3-pyridinyl)-[4-[(3,7-dihydro-2H-[1,4]dioxino[2,3-e]indol-2-ylmethylamino)methyl]piperidin-1-yl]methanone is O=C(c1cccnc1Cl)N1CCC(CNCC2COc3ccc4[nH]ccc4c3O2)CC1.
What is the InChIKey of (2-chloro-3-pyridinyl)-[4-[(3,7-dihydro-2H-[1,4]dioxino[2,3-e]indol-2-ylmethylamino)methyl]piperidin-1-yl]methanone?
The InChIKey is NPISSRHQLDUEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3/c24-22-18(2-1-8-27-22)23(29)28-10-6-15(7-11-28)12-25-13-16-14-30-20-4-3-19-17(5-9-26-19)21(20)31-16/h1-5,8-9,15-16,25-26H,6-7,10-14H2.
What are the key properties of (2-chloro-3-pyridinyl)-[4-[(3,7-dihydro-2H-[1,4]dioxino[2,3-e]indol-2-ylmethylamino)methyl]piperidin-1-yl]methanone?
(2-chloro-3-pyridinyl)-[4-[(3,7-dihydro-2H-[1,4]dioxino[2,3-e]indol-2-ylmethylamino)methyl]piperidin-1-yl]methanone has a molecular weight of 440.93 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-pyridinyl)-[4-[(3,7-dihydro-2H-[1,4]dioxino[2,3-e]indol-2-ylmethylamino)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 18689962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).