spiro[adamantane-2,2'-pyrano[3,2-h]isoquinoline]

C21H21NO — CID 54118884

IUPACspiro[adamantane-2,2'-pyrano[3,2-h]isoquinoline]
SMILESC1=CC2(Oc3c1ccc1ccncc31)C1CC3CC(C1)CC2C3
InChIInChI=1S/C21H21NO/c1-2-16-3-5-21(23-20(16)19-12-22-6-4-15(1)19)17-8-13-7-14(10-17)11-18(21)9-13/h1-6,12-14,17-18H,7-11H2
InChIKeyNMFVRAYSKZQKOC-UHFFFAOYSA-N
MW303.40 g/mol
LogP4.84
Rot. Bonds

About spiro[adamantane-2,2'-pyrano[3,2-h]isoquinoline]

spiro[adamantane-2,2'-pyrano[3,2-h]isoquinoline] (PubChem CID 54118884) has the molecular formula C21H21NO and a molecular weight of 303.40 g/mol. Its IUPAC name is spiro[adamantane-2,2'-pyrano[3,2-h]isoquinoline].

Molecular Properties

Compound Namespiro[adamantane-2,2'-pyrano[3,2-h]isoquinoline]
PubChem CID54118884
Molecular FormulaC21H21NO
Molecular Weight303.40 g/mol
Exact Mass303.16
IUPAC Namespiro[adamantane-2,2'-pyrano[3,2-h]isoquinoline]
SMILESC1=CC2(Oc3c1ccc1ccncc31)C1CC3CC(C1)CC2C3
InChIInChI=1S/C21H21NO/c1-2-16-3-5-21(23-20(16)19-12-22-6-4-15(1)19)17-8-13-7-14(10-17)11-18(21)9-13/h1-6,12-14,17-18H,7-11H2
InChIKeyNMFVRAYSKZQKOC-UHFFFAOYSA-N
XLogP4.84
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of spiro[adamantane-2,2'-pyrano[3,2-h]isoquinoline]?
The IUPAC name of spiro[adamantane-2,2'-pyrano[3,2-h]isoquinoline] (CID 54118884) is spiro[adamantane-2,2'-pyrano[3,2-h]isoquinoline].
What is the SMILES notation for spiro[adamantane-2,2'-pyrano[3,2-h]isoquinoline]?
The canonical SMILES for spiro[adamantane-2,2'-pyrano[3,2-h]isoquinoline] is C1=CC2(Oc3c1ccc1ccncc31)C1CC3CC(C1)CC2C3.
What is the InChIKey of spiro[adamantane-2,2'-pyrano[3,2-h]isoquinoline]?
The InChIKey is NMFVRAYSKZQKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO/c1-2-16-3-5-21(23-20(16)19-12-22-6-4-15(1)19)17-8-13-7-14(10-17)11-18(21)9-13/h1-6,12-14,17-18H,7-11H2.
What are the key properties of spiro[adamantane-2,2'-pyrano[3,2-h]isoquinoline]?
spiro[adamantane-2,2'-pyrano[3,2-h]isoquinoline] has a molecular weight of 303.40 g/mol, XLogP of 4.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[adamantane-2,2'-pyrano[3,2-h]isoquinoline] is sourced from PubChem (CID 54118884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).