3-(4-hydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one

C26H23N3O3 — CID 129302274

IUPAC3-(4-hydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
SMILESCC1CC(O)CC(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)O1
InChIInChI=1S/C26H23N3O3/c1-13-10-14(30)11-20(32-13)29-19-9-5-3-7-16(19)22-23-17(12-27-26(23)31)21-15-6-2-4-8-18(15)28-24(21)25(22)29/h2-9,13-14,20,28,30H,10-12H2,1H3,(H,27,31)
InChIKeyUTHMKOFIYFMPEE-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.73
Rot. Bonds1

About 3-(4-hydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one

3-(4-hydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one (PubChem CID 129302274) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-(4-hydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one.

Molecular Properties

Compound Name3-(4-hydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
PubChem CID129302274
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name3-(4-hydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
SMILESCC1CC(O)CC(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)O1
InChIInChI=1S/C26H23N3O3/c1-13-10-14(30)11-20(32-13)29-19-9-5-3-7-16(19)22-23-17(12-27-26(23)31)21-15-6-2-4-8-18(15)28-24(21)25(22)29/h2-9,13-14,20,28,30H,10-12H2,1H3,(H,27,31)
InChIKeyUTHMKOFIYFMPEE-UHFFFAOYSA-N
XLogP4.73
TPSA79.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-(4-hydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one?
The IUPAC name of 3-(4-hydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one (CID 129302274) is 3-(4-hydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one.
What is the SMILES notation for 3-(4-hydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one?
The canonical SMILES for 3-(4-hydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one is CC1CC(O)CC(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)O1.
What is the InChIKey of 3-(4-hydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one?
The InChIKey is UTHMKOFIYFMPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3/c1-13-10-14(30)11-20(32-13)29-19-9-5-3-7-16(19)22-23-17(12-27-26(23)31)21-15-6-2-4-8-18(15)28-24(21)25(22)29/h2-9,13-14,20,28,30H,10-12H2,1H3,(H,27,31).
What are the key properties of 3-(4-hydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one?
3-(4-hydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one has a molecular weight of 425.49 g/mol, XLogP of 4.73, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one is sourced from PubChem (CID 129302274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).