3-[cyclopropyl-[3-(cyclopropylmethylamino)phenyl]methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one

C25H31NO3 — CID 54722216

IUPAC3-[cyclopropyl-[3-(cyclopropylmethylamino)phenyl]methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
SMILESO=c1oc2c(c(O)c1C(c1cccc(NCC3CC3)c1)C1CC1)CCCCCC2
InChIInChI=1S/C25H31NO3/c27-24-20-8-3-1-2-4-9-21(20)29-25(28)23(24)22(17-12-13-17)18-6-5-7-19(14-18)26-15-16-10-11-16/h5-7,14,16-17,22,26-27H,1-4,8-13,15H2
InChIKeyGMJRRRYCUFWSTF-UHFFFAOYSA-N
MW393.53 g/mol
LogP5.37
Rot. Bonds6

About 3-[cyclopropyl-[3-(cyclopropylmethylamino)phenyl]methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one

3-[cyclopropyl-[3-(cyclopropylmethylamino)phenyl]methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one (PubChem CID 54722216) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 3-[cyclopropyl-[3-(cyclopropylmethylamino)phenyl]methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one.

Molecular Properties

Compound Name3-[cyclopropyl-[3-(cyclopropylmethylamino)phenyl]methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
PubChem CID54722216
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name3-[cyclopropyl-[3-(cyclopropylmethylamino)phenyl]methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
SMILESO=c1oc2c(c(O)c1C(c1cccc(NCC3CC3)c1)C1CC1)CCCCCC2
InChIInChI=1S/C25H31NO3/c27-24-20-8-3-1-2-4-9-21(20)29-25(28)23(24)22(17-12-13-17)18-6-5-7-19(14-18)26-15-16-10-11-16/h5-7,14,16-17,22,26-27H,1-4,8-13,15H2
InChIKeyGMJRRRYCUFWSTF-UHFFFAOYSA-N
XLogP5.37
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[3-(cyclopropylmethylamino)phenyl]methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The IUPAC name of 3-[cyclopropyl-[3-(cyclopropylmethylamino)phenyl]methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one (CID 54722216) is 3-[cyclopropyl-[3-(cyclopropylmethylamino)phenyl]methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one.
What is the SMILES notation for 3-[cyclopropyl-[3-(cyclopropylmethylamino)phenyl]methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The canonical SMILES for 3-[cyclopropyl-[3-(cyclopropylmethylamino)phenyl]methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one is O=c1oc2c(c(O)c1C(c1cccc(NCC3CC3)c1)C1CC1)CCCCCC2.
What is the InChIKey of 3-[cyclopropyl-[3-(cyclopropylmethylamino)phenyl]methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The InChIKey is GMJRRRYCUFWSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3/c27-24-20-8-3-1-2-4-9-21(20)29-25(28)23(24)22(17-12-13-17)18-6-5-7-19(14-18)26-15-16-10-11-16/h5-7,14,16-17,22,26-27H,1-4,8-13,15H2.
What are the key properties of 3-[cyclopropyl-[3-(cyclopropylmethylamino)phenyl]methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
3-[cyclopropyl-[3-(cyclopropylmethylamino)phenyl]methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one has a molecular weight of 393.53 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[3-(cyclopropylmethylamino)phenyl]methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one is sourced from PubChem (CID 54722216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).