piperidin-1-yl-[5-(7,10,10-trimethyl-3-selena-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaen-14-yl)thiophen-2-yl]methanone

C35H40N3OSSe+ — CID 127043119

IUPACpiperidin-1-yl-[5-(7,10,10-trimethyl-3-selena-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaen-14-yl)thiophen-2-yl]methanone
SMILESCN1CCC(C)(C)c2cc3c(cc21)[Se]c1c2c4c(cc1=C3c1ccc(C(=O)N3CCCCC3)s1)CCC[N+]=4CCC2
InChIInChI=1S/C35H40N3OSSe/c1-35(2)13-18-36(3)27-21-30-24(20-26(27)35)31(28-11-12-29(40-28)34(39)38-14-5-4-6-15-38)25-19-22-9-7-16-37-17-8-10-23(32(22)37)33(25)41-30/h11-12,19-21H,4-10,13-18H2,1-3H3/q+1
InChIKeyNOWWWDMCHYVHPH-UHFFFAOYSA-N
MW629.75 g/mol
LogP3.09
Rot. Bonds2

About piperidin-1-yl-[5-(7,10,10-trimethyl-3-selena-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaen-14-yl)thiophen-2-yl]methanone

piperidin-1-yl-[5-(7,10,10-trimethyl-3-selena-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaen-14-yl)thiophen-2-yl]methanone (PubChem CID 127043119) has the molecular formula C35H40N3OSSe+ and a molecular weight of 629.75 g/mol. Its IUPAC name is piperidin-1-yl-[5-(7,10,10-trimethyl-3-selena-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaen-14-yl)thiophen-2-yl]methanone.

Molecular Properties

Compound Namepiperidin-1-yl-[5-(7,10,10-trimethyl-3-selena-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaen-14-yl)thiophen-2-yl]methanone
PubChem CID127043119
Molecular FormulaC35H40N3OSSe+
Molecular Weight629.75 g/mol
Exact Mass630.21
IUPAC Namepiperidin-1-yl-[5-(7,10,10-trimethyl-3-selena-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaen-14-yl)thiophen-2-yl]methanone
SMILESCN1CCC(C)(C)c2cc3c(cc21)[Se]c1c2c4c(cc1=C3c1ccc(C(=O)N3CCCCC3)s1)CCC[N+]=4CCC2
InChIInChI=1S/C35H40N3OSSe/c1-35(2)13-18-36(3)27-21-30-24(20-26(27)35)31(28-11-12-29(40-28)34(39)38-14-5-4-6-15-38)25-19-22-9-7-16-37-17-8-10-23(32(22)37)33(25)41-30/h11-12,19-21H,4-10,13-18H2,1-3H3/q+1
InChIKeyNOWWWDMCHYVHPH-UHFFFAOYSA-N
XLogP3.09
TPSA26.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.75
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

piperidin-1-yl-[5-(3-selena-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)thiophen-2-yl]methanone chloride
CID 122182492
piperidin-1-yl-[5-(3-selena-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)thiophen-2-yl]methanethione chloride
CID 122182494
16-phenyl-3-selena-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene
CID 122209015
azocan-1-yl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone
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(5-methylthiophen-2-yl)-piperidin-1-ylmethanone
CID 22375343
(4-hydroxy-4-methylpiperidin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 80707284
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80703397
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(pyrrolidin-1-yl)methanone
CID 60644343
2,2,2-trifluoro-1-[5-[3-(piperidine-1-carbonyl)phenyl]thiophen-2-yl]ethanone
CID 68507690
(4-ethylphenyl)-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperazin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of piperidin-1-yl-[5-(7,10,10-trimethyl-3-selena-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaen-14-yl)thiophen-2-yl]methanone?
The IUPAC name of piperidin-1-yl-[5-(7,10,10-trimethyl-3-selena-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaen-14-yl)thiophen-2-yl]methanone (CID 127043119) is piperidin-1-yl-[5-(7,10,10-trimethyl-3-selena-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaen-14-yl)thiophen-2-yl]methanone.
What is the SMILES notation for piperidin-1-yl-[5-(7,10,10-trimethyl-3-selena-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaen-14-yl)thiophen-2-yl]methanone?
The canonical SMILES for piperidin-1-yl-[5-(7,10,10-trimethyl-3-selena-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaen-14-yl)thiophen-2-yl]methanone is CN1CCC(C)(C)c2cc3c(cc21)[Se]c1c2c4c(cc1=C3c1ccc(C(=O)N3CCCCC3)s1)CCC[N+]=4CCC2.
What is the InChIKey of piperidin-1-yl-[5-(7,10,10-trimethyl-3-selena-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaen-14-yl)thiophen-2-yl]methanone?
The InChIKey is NOWWWDMCHYVHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N3OSSe/c1-35(2)13-18-36(3)27-21-30-24(20-26(27)35)31(28-11-12-29(40-28)34(39)38-14-5-4-6-15-38)25-19-22-9-7-16-37-17-8-10-23(32(22)37)33(25)41-30/h11-12,19-21H,4-10,13-18H2,1-3H3/q+1.
What are the key properties of piperidin-1-yl-[5-(7,10,10-trimethyl-3-selena-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaen-14-yl)thiophen-2-yl]methanone?
piperidin-1-yl-[5-(7,10,10-trimethyl-3-selena-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaen-14-yl)thiophen-2-yl]methanone has a molecular weight of 629.75 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-yl-[5-(7,10,10-trimethyl-3-selena-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaen-14-yl)thiophen-2-yl]methanone is sourced from PubChem (CID 127043119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).