(11S,16R)-N-(2-propoxy-3-pyridinyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine

C22H28N4O2 — CID 59984896

IUPAC(11S,16R)-N-(2-propoxy-3-pyridinyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
SMILESCCCOc1ncccc1Nc1cc2c3c(c1)[C@@H]1CNCC[C@@H]1N3CCOC2
InChIInChI=1S/C22H28N4O2/c1-2-9-28-22-19(4-3-6-24-22)25-16-11-15-14-27-10-8-26-20-5-7-23-13-18(20)17(12-16)21(15)26/h3-4,6,11-12,18,20,23,25H,2,5,7-10,13-14H2,1H3/t18-,20-/m0/s1
InChIKeySKLQHDNIXLSPFQ-ICSRJNTNSA-N
MW380.49 g/mol
LogP3.41
Rot. Bonds5

About (11S,16R)-N-(2-propoxy-3-pyridinyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine

(11S,16R)-N-(2-propoxy-3-pyridinyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine (PubChem CID 59984896) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is (11S,16R)-N-(2-propoxy-3-pyridinyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine.

Molecular Properties

Compound Name(11S,16R)-N-(2-propoxy-3-pyridinyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
PubChem CID59984896
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name(11S,16R)-N-(2-propoxy-3-pyridinyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
SMILESCCCOc1ncccc1Nc1cc2c3c(c1)[C@@H]1CNCC[C@@H]1N3CCOC2
InChIInChI=1S/C22H28N4O2/c1-2-9-28-22-19(4-3-6-24-22)25-16-11-15-14-27-10-8-26-20-5-7-23-13-18(20)17(12-16)21(15)26/h3-4,6,11-12,18,20,23,25H,2,5,7-10,13-14H2,1H3/t18-,20-/m0/s1
InChIKeySKLQHDNIXLSPFQ-ICSRJNTNSA-N
XLogP3.41
TPSA58.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (11S,16R)-N-(2-propoxy-3-pyridinyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S,16R)-N-(2-propoxy-3-pyridinyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The IUPAC name of (11S,16R)-N-(2-propoxy-3-pyridinyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine (CID 59984896) is (11S,16R)-N-(2-propoxy-3-pyridinyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine.
What is the SMILES notation for (11S,16R)-N-(2-propoxy-3-pyridinyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The canonical SMILES for (11S,16R)-N-(2-propoxy-3-pyridinyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine is CCCOc1ncccc1Nc1cc2c3c(c1)[C@@H]1CNCC[C@@H]1N3CCOC2.
What is the InChIKey of (11S,16R)-N-(2-propoxy-3-pyridinyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The InChIKey is SKLQHDNIXLSPFQ-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-2-9-28-22-19(4-3-6-24-22)25-16-11-15-14-27-10-8-26-20-5-7-23-13-18(20)17(12-16)21(15)26/h3-4,6,11-12,18,20,23,25H,2,5,7-10,13-14H2,1H3/t18-,20-/m0/s1.
What are the key properties of (11S,16R)-N-(2-propoxy-3-pyridinyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
(11S,16R)-N-(2-propoxy-3-pyridinyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine has a molecular weight of 380.49 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,16R)-N-(2-propoxy-3-pyridinyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine is sourced from PubChem (CID 59984896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).