[5-[3-(dimethylamino)prop-1-ynyl]-3-pyridinyl]-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]methanone

C21H29N5O3 — CID 24734376

IUPAC[5-[3-(dimethylamino)prop-1-ynyl]-3-pyridinyl]-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCN(C)CC#Cc1cncc(C(=O)N2CCCN(C(=O)N3CCOCC3)CC2)c1
InChIInChI=1S/C21H29N5O3/c1-23(2)6-3-5-18-15-19(17-22-16-18)20(27)24-7-4-8-25(10-9-24)21(28)26-11-13-29-14-12-26/h15-17H,4,6-14H2,1-2H3
InChIKeyDQSKMCRYVWGZBC-UHFFFAOYSA-N
MW399.50 g/mol
LogP0.59
Rot. Bonds2

About [5-[3-(dimethylamino)prop-1-ynyl]-3-pyridinyl]-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]methanone

[5-[3-(dimethylamino)prop-1-ynyl]-3-pyridinyl]-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 24734376) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is [5-[3-(dimethylamino)prop-1-ynyl]-3-pyridinyl]-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[5-[3-(dimethylamino)prop-1-ynyl]-3-pyridinyl]-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID24734376
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name[5-[3-(dimethylamino)prop-1-ynyl]-3-pyridinyl]-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCN(C)CC#Cc1cncc(C(=O)N2CCCN(C(=O)N3CCOCC3)CC2)c1
InChIInChI=1S/C21H29N5O3/c1-23(2)6-3-5-18-15-19(17-22-16-18)20(27)24-7-4-8-25(10-9-24)21(28)26-11-13-29-14-12-26/h15-17H,4,6-14H2,1-2H3
InChIKeyDQSKMCRYVWGZBC-UHFFFAOYSA-N
XLogP0.59
TPSA69.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-5-(morpholine-4-carbonyl)pyridine-3-carboxamide
CID 109103773
(5-fluoro-3-pyridinyl)-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122340903
4-[5-(3-hydroxyprop-1-ynyl)pyridine-3-carbonyl]-1-methyl-1,4-diazepan-2-one
CID 102891749
[4-(1-hydroxyethyl)piperidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]methanone
CID 106837183
(4-hydroxy-4-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]methanone
CID 81108090
N-[3-(dimethylamino)propyl]-5-(morpholine-4-carbonyl)pyridine-3-carboxamide
CID 109103724
[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 63615088
[5-(3-aminoprop-1-ynyl)-3-pyridinyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106837192
(5-methyl-1,2-oxazol-3-yl)-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110645762
[3-(3-aminoprop-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone
CID 62966780
(5-ethenyl-3-pyridinyl)-morpholin-4-ylmethanone
CID 155919849
azepan-1-yl-[5-(diethylamino)-3-pyridinyl]methanone
CID 109238896

Frequently Asked Questions

What is the IUPAC name of [5-[3-(dimethylamino)prop-1-ynyl]-3-pyridinyl]-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [5-[3-(dimethylamino)prop-1-ynyl]-3-pyridinyl]-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]methanone (CID 24734376) is [5-[3-(dimethylamino)prop-1-ynyl]-3-pyridinyl]-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [5-[3-(dimethylamino)prop-1-ynyl]-3-pyridinyl]-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [5-[3-(dimethylamino)prop-1-ynyl]-3-pyridinyl]-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]methanone is CN(C)CC#Cc1cncc(C(=O)N2CCCN(C(=O)N3CCOCC3)CC2)c1.
What is the InChIKey of [5-[3-(dimethylamino)prop-1-ynyl]-3-pyridinyl]-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is DQSKMCRYVWGZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-23(2)6-3-5-18-15-19(17-22-16-18)20(27)24-7-4-8-25(10-9-24)21(28)26-11-13-29-14-12-26/h15-17H,4,6-14H2,1-2H3.
What are the key properties of [5-[3-(dimethylamino)prop-1-ynyl]-3-pyridinyl]-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]methanone?
[5-[3-(dimethylamino)prop-1-ynyl]-3-pyridinyl]-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 399.50 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(dimethylamino)prop-1-ynyl]-3-pyridinyl]-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 24734376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).