(2S,12R)-1,10,13,16,20-pentazatetracyclo[10.10.1.02,10.03,8]tricosa-3,5,7-trien-9-one

C18H27N5O — CID 139203537

IUPAC(2S,12R)-1,10,13,16,20-pentazatetracyclo[10.10.1.02,10.03,8]tricosa-3,5,7-trien-9-one
SMILESO=C1c2ccccc2[C@H]2N3CCNCCCNCCN[C@H](C3)CN12
InChIInChI=1S/C18H27N5O/c24-18-16-5-2-1-4-15(16)17-22-11-10-20-7-3-6-19-8-9-21-14(12-22)13-23(17)18/h1-2,4-5,14,17,19-21H,3,6-13H2/t14-,17+/m1/s1
InChIKeyPTNRCSHTGYOMMW-PBHICJAKSA-N
MW329.45 g/mol
LogP-0.00
Rot. Bonds

About (2S,12R)-1,10,13,16,20-pentazatetracyclo[10.10.1.02,10.03,8]tricosa-3,5,7-trien-9-one

(2S,12R)-1,10,13,16,20-pentazatetracyclo[10.10.1.02,10.03,8]tricosa-3,5,7-trien-9-one (PubChem CID 139203537) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is (2S,12R)-1,10,13,16,20-pentazatetracyclo[10.10.1.02,10.03,8]tricosa-3,5,7-trien-9-one.

Molecular Properties

Compound Name(2S,12R)-1,10,13,16,20-pentazatetracyclo[10.10.1.02,10.03,8]tricosa-3,5,7-trien-9-one
PubChem CID139203537
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name(2S,12R)-1,10,13,16,20-pentazatetracyclo[10.10.1.02,10.03,8]tricosa-3,5,7-trien-9-one
SMILESO=C1c2ccccc2[C@H]2N3CCNCCCNCCN[C@H](C3)CN12
InChIInChI=1S/C18H27N5O/c24-18-16-5-2-1-4-15(16)17-22-11-10-20-7-3-6-19-8-9-21-14(12-22)13-23(17)18/h1-2,4-5,14,17,19-21H,3,6-13H2/t14-,17+/m1/s1
InChIKeyPTNRCSHTGYOMMW-PBHICJAKSA-N
XLogP-0.00
TPSA59.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,12R)-1,10,13,16,20-pentazatetracyclo[10.10.1.02,10.03,8]tricosa-3,5,7-trien-9-one?
The IUPAC name of (2S,12R)-1,10,13,16,20-pentazatetracyclo[10.10.1.02,10.03,8]tricosa-3,5,7-trien-9-one (CID 139203537) is (2S,12R)-1,10,13,16,20-pentazatetracyclo[10.10.1.02,10.03,8]tricosa-3,5,7-trien-9-one.
What is the SMILES notation for (2S,12R)-1,10,13,16,20-pentazatetracyclo[10.10.1.02,10.03,8]tricosa-3,5,7-trien-9-one?
The canonical SMILES for (2S,12R)-1,10,13,16,20-pentazatetracyclo[10.10.1.02,10.03,8]tricosa-3,5,7-trien-9-one is O=C1c2ccccc2[C@H]2N3CCNCCCNCCN[C@H](C3)CN12.
What is the InChIKey of (2S,12R)-1,10,13,16,20-pentazatetracyclo[10.10.1.02,10.03,8]tricosa-3,5,7-trien-9-one?
The InChIKey is PTNRCSHTGYOMMW-PBHICJAKSA-N. The full InChI is InChI=1S/C18H27N5O/c24-18-16-5-2-1-4-15(16)17-22-11-10-20-7-3-6-19-8-9-21-14(12-22)13-23(17)18/h1-2,4-5,14,17,19-21H,3,6-13H2/t14-,17+/m1/s1.
What are the key properties of (2S,12R)-1,10,13,16,20-pentazatetracyclo[10.10.1.02,10.03,8]tricosa-3,5,7-trien-9-one?
(2S,12R)-1,10,13,16,20-pentazatetracyclo[10.10.1.02,10.03,8]tricosa-3,5,7-trien-9-one has a molecular weight of 329.45 g/mol, XLogP of -0.00, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,12R)-1,10,13,16,20-pentazatetracyclo[10.10.1.02,10.03,8]tricosa-3,5,7-trien-9-one is sourced from PubChem (CID 139203537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).