8-heptan-2-yl-N',10-dihydroxy-5,5-dimethyl-3,4-dihydro-1H-chromeno[4,3-c]pyridine-2-carboximidamide

C22H33N3O3 — CID 54128241

IUPAC8-heptan-2-yl-N',10-dihydroxy-5,5-dimethyl-3,4-dihydro-1H-chromeno[4,3-c]pyridine-2-carboximidamide
SMILESCCCCCC(C)c1cc(O)c2c(c1)OC(C)(C)C1=C2CN(C(N)=NO)CC1
InChIInChI=1S/C22H33N3O3/c1-5-6-7-8-14(2)15-11-18(26)20-16-13-25(21(23)24-27)10-9-17(16)22(3,4)28-19(20)12-15/h11-12,14,26-27H,5-10,13H2,1-4H3,(H2,23,24)
InChIKeyNSMIUQBWNRVIMN-UHFFFAOYSA-N
MW387.52 g/mol
LogP4.41
Rot. Bonds5

About 8-heptan-2-yl-N',10-dihydroxy-5,5-dimethyl-3,4-dihydro-1H-chromeno[4,3-c]pyridine-2-carboximidamide

8-heptan-2-yl-N',10-dihydroxy-5,5-dimethyl-3,4-dihydro-1H-chromeno[4,3-c]pyridine-2-carboximidamide (PubChem CID 54128241) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is 8-heptan-2-yl-N',10-dihydroxy-5,5-dimethyl-3,4-dihydro-1H-chromeno[4,3-c]pyridine-2-carboximidamide.

Molecular Properties

Compound Name8-heptan-2-yl-N',10-dihydroxy-5,5-dimethyl-3,4-dihydro-1H-chromeno[4,3-c]pyridine-2-carboximidamide
PubChem CID54128241
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name8-heptan-2-yl-N',10-dihydroxy-5,5-dimethyl-3,4-dihydro-1H-chromeno[4,3-c]pyridine-2-carboximidamide
SMILESCCCCCC(C)c1cc(O)c2c(c1)OC(C)(C)C1=C2CN(C(N)=NO)CC1
InChIInChI=1S/C22H33N3O3/c1-5-6-7-8-14(2)15-11-18(26)20-16-13-25(21(23)24-27)10-9-17(16)22(3,4)28-19(20)12-15/h11-12,14,26-27H,5-10,13H2,1-4H3,(H2,23,24)
InChIKeyNSMIUQBWNRVIMN-UHFFFAOYSA-N
XLogP4.41
TPSA91.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5,5-dimethyl-8-nonan-2-yl-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-ol
CID 22973435
4-hydroxy-1-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]butan-1-one
CID 12800743
7-heptan-2-yl-4,4-dimethyl-1,2-dihydrothieno[2,3-c]chromen-9-ol
CID 21433925
2-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-phenylacetamide
CID 21321142
9-ethyl-6,6-dimethyl-3-(3-methyloctan-2-yl)-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol
CID 154377540
5,5-dimethyl-8-(3-methyloctyl)-1,2,3,4-tetrahydrochromeno[4,3-c]pyridin-10-ol
CID 70563792
3-[5-(2-fluorophenyl)pentan-2-yl]-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol
CID 21409754
(4,4-dimethyl-7-tetradecan-2-yl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 8-thiomorpholin-4-yloctanoate
CID 21433929
4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-7-heptan-2-yl-2,2-dimethylchromen-5-ol
CID 44522573
2,2-dimethyl-7-octan-2-yl-4-pyridin-4-ylchromen-5-ol
CID 44522939
(9R)-1-hydroxy-6,6-dimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromene-9-carboxylic acid
CID 170915590
[(9R)-6,6,9-trimethyl-3-[(2S)-nonan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(diethylamino)butanoate
CID 76965071

Frequently Asked Questions

What is the IUPAC name of 8-heptan-2-yl-N',10-dihydroxy-5,5-dimethyl-3,4-dihydro-1H-chromeno[4,3-c]pyridine-2-carboximidamide?
The IUPAC name of 8-heptan-2-yl-N',10-dihydroxy-5,5-dimethyl-3,4-dihydro-1H-chromeno[4,3-c]pyridine-2-carboximidamide (CID 54128241) is 8-heptan-2-yl-N',10-dihydroxy-5,5-dimethyl-3,4-dihydro-1H-chromeno[4,3-c]pyridine-2-carboximidamide.
What is the SMILES notation for 8-heptan-2-yl-N',10-dihydroxy-5,5-dimethyl-3,4-dihydro-1H-chromeno[4,3-c]pyridine-2-carboximidamide?
The canonical SMILES for 8-heptan-2-yl-N',10-dihydroxy-5,5-dimethyl-3,4-dihydro-1H-chromeno[4,3-c]pyridine-2-carboximidamide is CCCCCC(C)c1cc(O)c2c(c1)OC(C)(C)C1=C2CN(C(N)=NO)CC1.
What is the InChIKey of 8-heptan-2-yl-N',10-dihydroxy-5,5-dimethyl-3,4-dihydro-1H-chromeno[4,3-c]pyridine-2-carboximidamide?
The InChIKey is NSMIUQBWNRVIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-5-6-7-8-14(2)15-11-18(26)20-16-13-25(21(23)24-27)10-9-17(16)22(3,4)28-19(20)12-15/h11-12,14,26-27H,5-10,13H2,1-4H3,(H2,23,24).
What are the key properties of 8-heptan-2-yl-N',10-dihydroxy-5,5-dimethyl-3,4-dihydro-1H-chromeno[4,3-c]pyridine-2-carboximidamide?
8-heptan-2-yl-N',10-dihydroxy-5,5-dimethyl-3,4-dihydro-1H-chromeno[4,3-c]pyridine-2-carboximidamide has a molecular weight of 387.52 g/mol, XLogP of 4.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-heptan-2-yl-N',10-dihydroxy-5,5-dimethyl-3,4-dihydro-1H-chromeno[4,3-c]pyridine-2-carboximidamide is sourced from PubChem (CID 54128241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).