N-(4-aminophenyl)-4-[6-methoxy-7-[3-(2-methylpyrrolidin-1-yl)propoxy]-9H-pyrimido[4,5-b]indol-3-ium-4-yl]piperazine-1-carbothioamide

C30H39N8O2S+ — CID 123233275

IUPACN-(4-aminophenyl)-4-[6-methoxy-7-[3-(2-methylpyrrolidin-1-yl)propoxy]-9H-pyrimido[4,5-b]indol-3-ium-4-yl]piperazine-1-carbothioamide
SMILESCOc1cc2c(cc1OCCCN1CCCC1C)[nH]c1nc[nH+]c(N3CCN(C(=S)Nc4ccc(N)cc4)CC3)c12
InChIInChI=1S/C30H38N8O2S/c1-20-5-3-10-36(20)11-4-16-40-26-18-24-23(17-25(26)39-2)27-28(35-24)32-19-33-29(27)37-12-14-38(15-13-37)30(41)34-22-8-6-21(31)7-9-22/h6-9,17-20H,3-5,10-16,31H2,1-2H3,(H,34,41)(H,32,33,35)/p+1
InChIKeyXDMBSVVKXNUVOW-UHFFFAOYSA-O
MW575.76 g/mol
LogP3.89
Rot. Bonds8

About N-(4-aminophenyl)-4-[6-methoxy-7-[3-(2-methylpyrrolidin-1-yl)propoxy]-9H-pyrimido[4,5-b]indol-3-ium-4-yl]piperazine-1-carbothioamide

N-(4-aminophenyl)-4-[6-methoxy-7-[3-(2-methylpyrrolidin-1-yl)propoxy]-9H-pyrimido[4,5-b]indol-3-ium-4-yl]piperazine-1-carbothioamide (PubChem CID 123233275) has the molecular formula C30H39N8O2S+ and a molecular weight of 575.76 g/mol. Its IUPAC name is N-(4-aminophenyl)-4-[6-methoxy-7-[3-(2-methylpyrrolidin-1-yl)propoxy]-9H-pyrimido[4,5-b]indol-3-ium-4-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-aminophenyl)-4-[6-methoxy-7-[3-(2-methylpyrrolidin-1-yl)propoxy]-9H-pyrimido[4,5-b]indol-3-ium-4-yl]piperazine-1-carbothioamide
PubChem CID123233275
Molecular FormulaC30H39N8O2S+
Molecular Weight575.76 g/mol
Exact Mass575.29
IUPAC NameN-(4-aminophenyl)-4-[6-methoxy-7-[3-(2-methylpyrrolidin-1-yl)propoxy]-9H-pyrimido[4,5-b]indol-3-ium-4-yl]piperazine-1-carbothioamide
SMILESCOc1cc2c(cc1OCCCN1CCCC1C)[nH]c1nc[nH+]c(N3CCN(C(=S)Nc4ccc(N)cc4)CC3)c12
InChIInChI=1S/C30H38N8O2S/c1-20-5-3-10-36(20)11-4-16-40-26-18-24-23(17-25(26)39-2)27-28(35-24)32-19-33-29(27)37-12-14-38(15-13-37)30(41)34-22-8-6-21(31)7-9-22/h6-9,17-20H,3-5,10-16,31H2,1-2H3,(H,34,41)(H,32,33,35)/p+1
InChIKeyXDMBSVVKXNUVOW-UHFFFAOYSA-O
XLogP3.89
TPSA109.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.76
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)-4-[6-methoxy-7-[3-(2-methylpyrrolidin-1-yl)propoxy]-9H-pyrimido[4,5-b]indol-3-ium-4-yl]piperazine-1-carbothioamide?
The IUPAC name of N-(4-aminophenyl)-4-[6-methoxy-7-[3-(2-methylpyrrolidin-1-yl)propoxy]-9H-pyrimido[4,5-b]indol-3-ium-4-yl]piperazine-1-carbothioamide (CID 123233275) is N-(4-aminophenyl)-4-[6-methoxy-7-[3-(2-methylpyrrolidin-1-yl)propoxy]-9H-pyrimido[4,5-b]indol-3-ium-4-yl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-aminophenyl)-4-[6-methoxy-7-[3-(2-methylpyrrolidin-1-yl)propoxy]-9H-pyrimido[4,5-b]indol-3-ium-4-yl]piperazine-1-carbothioamide?
The canonical SMILES for N-(4-aminophenyl)-4-[6-methoxy-7-[3-(2-methylpyrrolidin-1-yl)propoxy]-9H-pyrimido[4,5-b]indol-3-ium-4-yl]piperazine-1-carbothioamide is COc1cc2c(cc1OCCCN1CCCC1C)[nH]c1nc[nH+]c(N3CCN(C(=S)Nc4ccc(N)cc4)CC3)c12.
What is the InChIKey of N-(4-aminophenyl)-4-[6-methoxy-7-[3-(2-methylpyrrolidin-1-yl)propoxy]-9H-pyrimido[4,5-b]indol-3-ium-4-yl]piperazine-1-carbothioamide?
The InChIKey is XDMBSVVKXNUVOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H38N8O2S/c1-20-5-3-10-36(20)11-4-16-40-26-18-24-23(17-25(26)39-2)27-28(35-24)32-19-33-29(27)37-12-14-38(15-13-37)30(41)34-22-8-6-21(31)7-9-22/h6-9,17-20H,3-5,10-16,31H2,1-2H3,(H,34,41)(H,32,33,35)/p+1.
What are the key properties of N-(4-aminophenyl)-4-[6-methoxy-7-[3-(2-methylpyrrolidin-1-yl)propoxy]-9H-pyrimido[4,5-b]indol-3-ium-4-yl]piperazine-1-carbothioamide?
N-(4-aminophenyl)-4-[6-methoxy-7-[3-(2-methylpyrrolidin-1-yl)propoxy]-9H-pyrimido[4,5-b]indol-3-ium-4-yl]piperazine-1-carbothioamide has a molecular weight of 575.76 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)-4-[6-methoxy-7-[3-(2-methylpyrrolidin-1-yl)propoxy]-9H-pyrimido[4,5-b]indol-3-ium-4-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 123233275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).