10-(piperidin-4-ylmethyl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione

C24H28N6O4S — CID 147134503

IUPAC10-(piperidin-4-ylmethyl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
SMILESO=C1Nc2cn(CC3CCNCC3)nc2C(=O)CCCOCCOc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C24H28N6O4S/c31-20-2-1-9-33-10-11-34-21-12-17(5-8-26-21)24-28-19(15-35-24)23(32)27-18-14-30(29-22(18)20)13-16-3-6-25-7-4-16/h5,8,12,14-16,25H,1-4,6-7,9-11,13H2,(H,27,32)
InChIKeyBQWVWTOOGLQESU-UHFFFAOYSA-N
MW496.59 g/mol
LogP3.03
Rot. Bonds2

About 10-(piperidin-4-ylmethyl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione

10-(piperidin-4-ylmethyl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (PubChem CID 147134503) has the molecular formula C24H28N6O4S and a molecular weight of 496.59 g/mol. Its IUPAC name is 10-(piperidin-4-ylmethyl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione.

Molecular Properties

Compound Name10-(piperidin-4-ylmethyl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
PubChem CID147134503
Molecular FormulaC24H28N6O4S
Molecular Weight496.59 g/mol
Exact Mass496.19
IUPAC Name10-(piperidin-4-ylmethyl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
SMILESO=C1Nc2cn(CC3CCNCC3)nc2C(=O)CCCOCCOc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C24H28N6O4S/c31-20-2-1-9-33-10-11-34-21-12-17(5-8-26-21)24-28-19(15-35-24)23(32)27-18-14-30(29-22(18)20)13-16-3-6-25-7-4-16/h5,8,12,14-16,25H,1-4,6-7,9-11,13H2,(H,27,32)
InChIKeyBQWVWTOOGLQESU-UHFFFAOYSA-N
XLogP3.03
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 10-(piperidin-4-ylmethyl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(piperidin-4-ylmethyl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
The IUPAC name of 10-(piperidin-4-ylmethyl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (CID 147134503) is 10-(piperidin-4-ylmethyl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione.
What is the SMILES notation for 10-(piperidin-4-ylmethyl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
The canonical SMILES for 10-(piperidin-4-ylmethyl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione is O=C1Nc2cn(CC3CCNCC3)nc2C(=O)CCCOCCOc2cc(ccn2)-c2nc1cs2.
What is the InChIKey of 10-(piperidin-4-ylmethyl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
The InChIKey is BQWVWTOOGLQESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4S/c31-20-2-1-9-33-10-11-34-21-12-17(5-8-26-21)24-28-19(15-35-24)23(32)27-18-14-30(29-22(18)20)13-16-3-6-25-7-4-16/h5,8,12,14-16,25H,1-4,6-7,9-11,13H2,(H,27,32).
What are the key properties of 10-(piperidin-4-ylmethyl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
10-(piperidin-4-ylmethyl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione has a molecular weight of 496.59 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(piperidin-4-ylmethyl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione is sourced from PubChem (CID 147134503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).