CID 67343795

C30H37N5O3SSi — CID 67343795

IUPAC—
SMILESCC(C)(C)[Si]OC(C)(C)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCC(CCC#N)CC1
InChIInChI=1S/C30H37N5O3SSi/c1-29(2,3)40-38-30(4,5)28-33-25-20-32-27-24(17-19-34(27)39(36,37)23-11-7-6-8-12-23)26(25)35(28)22-15-13-21(14-16-22)10-9-18-31/h6-8,11-12,17,19-22H,9-10,13-16H2,1-5H3
InChIKeyYRBDPTFFONVUOT-UHFFFAOYSA-N
MW575.81 g/mol
LogP6.75
Rot. Bonds8

About CID 67343795

CID 67343795 (PubChem CID 67343795) has the molecular formula C30H37N5O3SSi and a molecular weight of 575.81 g/mol.

Molecular Properties

Compound NameCID 67343795
PubChem CID67343795
Molecular FormulaC30H37N5O3SSi
Molecular Weight575.81 g/mol
Exact Mass575.24
IUPAC Name—
SMILESCC(C)(C)[Si]OC(C)(C)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCC(CCC#N)CC1
InChIInChI=1S/C30H37N5O3SSi/c1-29(2,3)40-38-30(4,5)28-33-25-20-32-27-24(17-19-34(27)39(36,37)23-11-7-6-8-12-23)26(25)35(28)22-15-13-21(14-16-22)10-9-18-31/h6-8,11-12,17,19-22H,9-10,13-16H2,1-5H3
InChIKeyYRBDPTFFONVUOT-UHFFFAOYSA-N
XLogP6.75
TPSA102.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.81
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 67346302
CID 67346302
3-[(1R,3R)-3-[10-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]propanenitrile
CID 154065547
2-[4-[10-(benzenesulfonyl)-4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
CID 146193303
2-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(cyclopropylmethyl)acetamide
CID 134611559
2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propan-2-ol
CID 67344304
4-[10-(benzenesulfonyl)-4-(2-methyl-1,3-thiazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile
CID 163210662
[4-[10-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol
CID 67324401
[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl N-(1-adamantyl)carbamate
CID 175822926
N-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-2-(1,3-thiazol-4-yl)acetamide
CID 146193404
10-(benzenesulfonyl)-N-methyl-3-piperidin-4-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-amine
CID 67324426
1-[10-(benzenesulfonyl)-3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propan-1-ol
CID 71682330
(1R)-1-[10-(benzenesulfonyl)-3-[4-(methylamino)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 67345054

Frequently Asked Questions

What is the IUPAC name of CID 67343795?
The IUPAC name of CID 67343795 (CID 67343795) is not available.
What is the SMILES notation for CID 67343795?
The canonical SMILES for CID 67343795 is CC(C)(C)[Si]OC(C)(C)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCC(CCC#N)CC1.
What is the InChIKey of CID 67343795?
The InChIKey is YRBDPTFFONVUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O3SSi/c1-29(2,3)40-38-30(4,5)28-33-25-20-32-27-24(17-19-34(27)39(36,37)23-11-7-6-8-12-23)26(25)35(28)22-15-13-21(14-16-22)10-9-18-31/h6-8,11-12,17,19-22H,9-10,13-16H2,1-5H3.
What are the key properties of CID 67343795?
CID 67343795 has a molecular weight of 575.81 g/mol, XLogP of 6.75, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67343795 is sourced from PubChem (CID 67343795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).