16-[2-(diethylamino)ethyl]-5-piperazin-1-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione

C32H32N4O2 — CID 56835067

IUPAC16-[2-(diethylamino)ethyl]-5-piperazin-1-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
SMILESCCN(CC)CCN1C(=O)c2ccc3c4cccc5c(N6CCNCC6)ccc(c6ccc(c2c36)C1=O)c54
InChIInChI=1S/C32H32N4O2/c1-3-34(4-2)18-19-36-31(37)25-10-8-22-20-6-5-7-24-27(35-16-14-33-15-17-35)13-12-21(28(20)24)23-9-11-26(32(36)38)30(25)29(22)23/h5-13,33H,3-4,14-19H2,1-2H3
InChIKeyNDJVSFSFJHWFPQ-UHFFFAOYSA-N
MW504.63 g/mol
LogP5.08
Rot. Bonds6

About 16-[2-(diethylamino)ethyl]-5-piperazin-1-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione

16-[2-(diethylamino)ethyl]-5-piperazin-1-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione (PubChem CID 56835067) has the molecular formula C32H32N4O2 and a molecular weight of 504.63 g/mol. Its IUPAC name is 16-[2-(diethylamino)ethyl]-5-piperazin-1-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione.

Molecular Properties

Compound Name16-[2-(diethylamino)ethyl]-5-piperazin-1-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
PubChem CID56835067
Molecular FormulaC32H32N4O2
Molecular Weight504.63 g/mol
Exact Mass504.25
IUPAC Name16-[2-(diethylamino)ethyl]-5-piperazin-1-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
SMILESCCN(CC)CCN1C(=O)c2ccc3c4cccc5c(N6CCNCC6)ccc(c6ccc(c2c36)C1=O)c54
InChIInChI=1S/C32H32N4O2/c1-3-34(4-2)18-19-36-31(37)25-10-8-22-20-6-5-7-24-27(35-16-14-33-15-17-35)13-12-21(28(20)24)23-9-11-26(32(36)38)30(25)29(22)23/h5-13,33H,3-4,14-19H2,1-2H3
InChIKeyNDJVSFSFJHWFPQ-UHFFFAOYSA-N
XLogP5.08
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16-[2-(diethylamino)ethyl]-5-piperazin-1-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-[2-(diethylamino)ethyl]-5-piperazin-1-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?
The IUPAC name of 16-[2-(diethylamino)ethyl]-5-piperazin-1-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione (CID 56835067) is 16-[2-(diethylamino)ethyl]-5-piperazin-1-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione.
What is the SMILES notation for 16-[2-(diethylamino)ethyl]-5-piperazin-1-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?
The canonical SMILES for 16-[2-(diethylamino)ethyl]-5-piperazin-1-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione is CCN(CC)CCN1C(=O)c2ccc3c4cccc5c(N6CCNCC6)ccc(c6ccc(c2c36)C1=O)c54.
What is the InChIKey of 16-[2-(diethylamino)ethyl]-5-piperazin-1-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?
The InChIKey is NDJVSFSFJHWFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O2/c1-3-34(4-2)18-19-36-31(37)25-10-8-22-20-6-5-7-24-27(35-16-14-33-15-17-35)13-12-21(28(20)24)23-9-11-26(32(36)38)30(25)29(22)23/h5-13,33H,3-4,14-19H2,1-2H3.
What are the key properties of 16-[2-(diethylamino)ethyl]-5-piperazin-1-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?
16-[2-(diethylamino)ethyl]-5-piperazin-1-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione has a molecular weight of 504.63 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[2-(diethylamino)ethyl]-5-piperazin-1-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione is sourced from PubChem (CID 56835067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).