(1S,4R,12R,14S,17R,25R)-12,25-bis(3-methylbut-2-enyl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione

C32H36N4O2 — CID 170989387

IUPAC(1S,4R,12R,14S,17R,25R)-12,25-bis(3-methylbut-2-enyl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione
SMILESCC(C)=CC[C@]12C[C@H]3C(=O)N4[C@H]5Nc6ccccc6[C@@]5(CC=C(C)C)C[C@H]4C(=O)N3[C@H]1Nc1ccccc12
InChIInChI=1S/C32H36N4O2/c1-19(2)13-15-31-17-25-27(37)36-26(28(38)35(25)29(31)33-23-11-7-5-9-21(23)31)18-32(16-14-20(3)4)22-10-6-8-12-24(22)34-30(32)36/h5-14,25-26,29-30,33-34H,15-18H2,1-4H3/t25-,26-,29+,30+,31+,32+/m0/s1
InChIKeyXTZSVQJOTZSZEF-FHIBBFKSSA-N
MW508.67 g/mol
LogP5.29
Rot. Bonds4

About (1S,4R,12R,14S,17R,25R)-12,25-bis(3-methylbut-2-enyl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione

(1S,4R,12R,14S,17R,25R)-12,25-bis(3-methylbut-2-enyl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione (PubChem CID 170989387) has the molecular formula C32H36N4O2 and a molecular weight of 508.67 g/mol. Its IUPAC name is (1S,4R,12R,14S,17R,25R)-12,25-bis(3-methylbut-2-enyl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione.

Molecular Properties

Compound Name(1S,4R,12R,14S,17R,25R)-12,25-bis(3-methylbut-2-enyl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione
PubChem CID170989387
Molecular FormulaC32H36N4O2
Molecular Weight508.67 g/mol
Exact Mass508.28
IUPAC Name(1S,4R,12R,14S,17R,25R)-12,25-bis(3-methylbut-2-enyl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione
SMILESCC(C)=CC[C@]12C[C@H]3C(=O)N4[C@H]5Nc6ccccc6[C@@]5(CC=C(C)C)C[C@H]4C(=O)N3[C@H]1Nc1ccccc12
InChIInChI=1S/C32H36N4O2/c1-19(2)13-15-31-17-25-27(37)36-26(28(38)35(25)29(31)33-23-11-7-5-9-21(23)31)18-32(16-14-20(3)4)22-10-6-8-12-24(22)34-30(32)36/h5-14,25-26,29-30,33-34H,15-18H2,1-4H3/t25-,26-,29+,30+,31+,32+/m0/s1
InChIKeyXTZSVQJOTZSZEF-FHIBBFKSSA-N
XLogP5.29
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,4R,12R,14S,17R,25R)-12,25-bis(3-methylbut-2-enyl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,12R,14S,17R,25R)-12,25-bis(3-methylbut-2-enyl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione?
The IUPAC name of (1S,4R,12R,14S,17R,25R)-12,25-bis(3-methylbut-2-enyl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione (CID 170989387) is (1S,4R,12R,14S,17R,25R)-12,25-bis(3-methylbut-2-enyl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione.
What is the SMILES notation for (1S,4R,12R,14S,17R,25R)-12,25-bis(3-methylbut-2-enyl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione?
The canonical SMILES for (1S,4R,12R,14S,17R,25R)-12,25-bis(3-methylbut-2-enyl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione is CC(C)=CC[C@]12C[C@H]3C(=O)N4[C@H]5Nc6ccccc6[C@@]5(CC=C(C)C)C[C@H]4C(=O)N3[C@H]1Nc1ccccc12.
What is the InChIKey of (1S,4R,12R,14S,17R,25R)-12,25-bis(3-methylbut-2-enyl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione?
The InChIKey is XTZSVQJOTZSZEF-FHIBBFKSSA-N. The full InChI is InChI=1S/C32H36N4O2/c1-19(2)13-15-31-17-25-27(37)36-26(28(38)35(25)29(31)33-23-11-7-5-9-21(23)31)18-32(16-14-20(3)4)22-10-6-8-12-24(22)34-30(32)36/h5-14,25-26,29-30,33-34H,15-18H2,1-4H3/t25-,26-,29+,30+,31+,32+/m0/s1.
What are the key properties of (1S,4R,12R,14S,17R,25R)-12,25-bis(3-methylbut-2-enyl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione?
(1S,4R,12R,14S,17R,25R)-12,25-bis(3-methylbut-2-enyl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione has a molecular weight of 508.67 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,12R,14S,17R,25R)-12,25-bis(3-methylbut-2-enyl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione is sourced from PubChem (CID 170989387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).