[2,2-dimethyl-7-(3-methyloctan-2-yl)-4-pyridin-4-ylchromen-5-yl] carbamate

C26H34N2O3 — CID 44523171

IUPAC[2,2-dimethyl-7-(3-methyloctan-2-yl)-4-pyridin-4-ylchromen-5-yl] carbamate
SMILESCCCCCC(C)C(C)c1cc(OC(N)=O)c2c(c1)OC(C)(C)C=C2c1ccncc1
InChIInChI=1S/C26H34N2O3/c1-6-7-8-9-17(2)18(3)20-14-22(30-25(27)29)24-21(19-10-12-28-13-11-19)16-26(4,5)31-23(24)15-20/h10-18H,6-9H2,1-5H3,(H2,27,29)
InChIKeyQNQLTBALJDNJAP-UHFFFAOYSA-N
MW422.57 g/mol
LogP6.46
Rot. Bonds8

About [2,2-dimethyl-7-(3-methyloctan-2-yl)-4-pyridin-4-ylchromen-5-yl] carbamate

[2,2-dimethyl-7-(3-methyloctan-2-yl)-4-pyridin-4-ylchromen-5-yl] carbamate (PubChem CID 44523171) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is [2,2-dimethyl-7-(3-methyloctan-2-yl)-4-pyridin-4-ylchromen-5-yl] carbamate.

Molecular Properties

Compound Name[2,2-dimethyl-7-(3-methyloctan-2-yl)-4-pyridin-4-ylchromen-5-yl] carbamate
PubChem CID44523171
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name[2,2-dimethyl-7-(3-methyloctan-2-yl)-4-pyridin-4-ylchromen-5-yl] carbamate
SMILESCCCCCC(C)C(C)c1cc(OC(N)=O)c2c(c1)OC(C)(C)C=C2c1ccncc1
InChIInChI=1S/C26H34N2O3/c1-6-7-8-9-17(2)18(3)20-14-22(30-25(27)29)24-21(19-10-12-28-13-11-19)16-26(4,5)31-23(24)15-20/h10-18H,6-9H2,1-5H3,(H2,27,29)
InChIKeyQNQLTBALJDNJAP-UHFFFAOYSA-N
XLogP6.46
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-7-(3-methyloctan-2-yl)-4-pyridin-4-ylchromen-5-yl] carbamate?
The IUPAC name of [2,2-dimethyl-7-(3-methyloctan-2-yl)-4-pyridin-4-ylchromen-5-yl] carbamate (CID 44523171) is [2,2-dimethyl-7-(3-methyloctan-2-yl)-4-pyridin-4-ylchromen-5-yl] carbamate.
What is the SMILES notation for [2,2-dimethyl-7-(3-methyloctan-2-yl)-4-pyridin-4-ylchromen-5-yl] carbamate?
The canonical SMILES for [2,2-dimethyl-7-(3-methyloctan-2-yl)-4-pyridin-4-ylchromen-5-yl] carbamate is CCCCCC(C)C(C)c1cc(OC(N)=O)c2c(c1)OC(C)(C)C=C2c1ccncc1.
What is the InChIKey of [2,2-dimethyl-7-(3-methyloctan-2-yl)-4-pyridin-4-ylchromen-5-yl] carbamate?
The InChIKey is QNQLTBALJDNJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-6-7-8-9-17(2)18(3)20-14-22(30-25(27)29)24-21(19-10-12-28-13-11-19)16-26(4,5)31-23(24)15-20/h10-18H,6-9H2,1-5H3,(H2,27,29).
What are the key properties of [2,2-dimethyl-7-(3-methyloctan-2-yl)-4-pyridin-4-ylchromen-5-yl] carbamate?
[2,2-dimethyl-7-(3-methyloctan-2-yl)-4-pyridin-4-ylchromen-5-yl] carbamate has a molecular weight of 422.57 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-7-(3-methyloctan-2-yl)-4-pyridin-4-ylchromen-5-yl] carbamate is sourced from PubChem (CID 44523171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).