14-[4-(aminomethyl)piperidin-4-yl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione

C24H21N3O2S — CID 70998766

IUPAC14-[4-(aminomethyl)piperidin-4-yl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione
SMILESNCC1(n2c(=O)c3ccc4sc5ccccc5c5ccc(c2=O)c3c45)CCNCC1
InChIInChI=1S/C24H21N3O2S/c25-13-24(9-11-26-12-10-24)27-22(28)16-6-5-15-14-3-1-2-4-18(14)30-19-8-7-17(23(27)29)20(16)21(15)19/h1-8,26H,9-13,25H2
InChIKeyWSCGEWZFCYGQNO-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.36
Rot. Bonds2

About 14-[4-(aminomethyl)piperidin-4-yl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione

14-[4-(aminomethyl)piperidin-4-yl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione (PubChem CID 70998766) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is 14-[4-(aminomethyl)piperidin-4-yl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione.

Molecular Properties

Compound Name14-[4-(aminomethyl)piperidin-4-yl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione
PubChem CID70998766
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC Name14-[4-(aminomethyl)piperidin-4-yl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione
SMILESNCC1(n2c(=O)c3ccc4sc5ccccc5c5ccc(c2=O)c3c45)CCNCC1
InChIInChI=1S/C24H21N3O2S/c25-13-24(9-11-26-12-10-24)27-22(28)16-6-5-15-14-3-1-2-4-18(14)30-19-8-7-17(23(27)29)20(16)21(15)19/h1-8,26H,9-13,25H2
InChIKeyWSCGEWZFCYGQNO-UHFFFAOYSA-N
XLogP3.36
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 14-[4-(aminomethyl)piperidin-4-yl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[4-(aminomethyl)piperidin-4-yl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione?
The IUPAC name of 14-[4-(aminomethyl)piperidin-4-yl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione (CID 70998766) is 14-[4-(aminomethyl)piperidin-4-yl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione.
What is the SMILES notation for 14-[4-(aminomethyl)piperidin-4-yl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione?
The canonical SMILES for 14-[4-(aminomethyl)piperidin-4-yl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione is NCC1(n2c(=O)c3ccc4sc5ccccc5c5ccc(c2=O)c3c45)CCNCC1.
What is the InChIKey of 14-[4-(aminomethyl)piperidin-4-yl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione?
The InChIKey is WSCGEWZFCYGQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S/c25-13-24(9-11-26-12-10-24)27-22(28)16-6-5-15-14-3-1-2-4-18(14)30-19-8-7-17(23(27)29)20(16)21(15)19/h1-8,26H,9-13,25H2.
What are the key properties of 14-[4-(aminomethyl)piperidin-4-yl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione?
14-[4-(aminomethyl)piperidin-4-yl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione has a molecular weight of 415.52 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[4-(aminomethyl)piperidin-4-yl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione is sourced from PubChem (CID 70998766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).