(1R,2R,9S,17S)-4,5-bis(phenylmethoxy)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one

C29H36N2O3 — CID 53324125

IUPAC(1R,2R,9S,17S)-4,5-bis(phenylmethoxy)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
SMILESO=C1C(OCc2ccccc2)C(OCc2ccccc2)C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34
InChIInChI=1S/C29H36N2O3/c32-29-28(34-20-22-11-5-2-6-12-22)26(33-19-21-9-3-1-4-10-21)17-25-24-14-8-16-30-15-7-13-23(27(24)30)18-31(25)29/h1-6,9-12,23-28H,7-8,13-20H2/t23-,24+,25+,26?,27-,28?/m0/s1
InChIKeyAHHJEWZLXMNTAE-VBJCNYAASA-N
MW460.62 g/mol
LogP4.26
Rot. Bonds6

About (1R,2R,9S,17S)-4,5-bis(phenylmethoxy)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one

(1R,2R,9S,17S)-4,5-bis(phenylmethoxy)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one (PubChem CID 53324125) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is (1R,2R,9S,17S)-4,5-bis(phenylmethoxy)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one.

Molecular Properties

Compound Name(1R,2R,9S,17S)-4,5-bis(phenylmethoxy)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
PubChem CID53324125
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Name(1R,2R,9S,17S)-4,5-bis(phenylmethoxy)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
SMILESO=C1C(OCc2ccccc2)C(OCc2ccccc2)C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34
InChIInChI=1S/C29H36N2O3/c32-29-28(34-20-22-11-5-2-6-12-22)26(33-19-21-9-3-1-4-10-21)17-25-24-14-8-16-30-15-7-13-23(27(24)30)18-31(25)29/h1-6,9-12,23-28H,7-8,13-20H2/t23-,24+,25+,26?,27-,28?/m0/s1
InChIKeyAHHJEWZLXMNTAE-VBJCNYAASA-N
XLogP4.26
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,9S,17S)-4,5-bis(phenylmethoxy)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
The IUPAC name of (1R,2R,9S,17S)-4,5-bis(phenylmethoxy)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one (CID 53324125) is (1R,2R,9S,17S)-4,5-bis(phenylmethoxy)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one.
What is the SMILES notation for (1R,2R,9S,17S)-4,5-bis(phenylmethoxy)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
The canonical SMILES for (1R,2R,9S,17S)-4,5-bis(phenylmethoxy)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one is O=C1C(OCc2ccccc2)C(OCc2ccccc2)C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34.
What is the InChIKey of (1R,2R,9S,17S)-4,5-bis(phenylmethoxy)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
The InChIKey is AHHJEWZLXMNTAE-VBJCNYAASA-N. The full InChI is InChI=1S/C29H36N2O3/c32-29-28(34-20-22-11-5-2-6-12-22)26(33-19-21-9-3-1-4-10-21)17-25-24-14-8-16-30-15-7-13-23(27(24)30)18-31(25)29/h1-6,9-12,23-28H,7-8,13-20H2/t23-,24+,25+,26?,27-,28?/m0/s1.
What are the key properties of (1R,2R,9S,17S)-4,5-bis(phenylmethoxy)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
(1R,2R,9S,17S)-4,5-bis(phenylmethoxy)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one has a molecular weight of 460.62 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9S,17S)-4,5-bis(phenylmethoxy)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one is sourced from PubChem (CID 53324125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).