N,N-diethyl-3-[[(2R)-4-[2-[ethyl-[[3-[(2-hydroxy-3-methoxypropyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfonyl]amino]ethyl]oxolan-2-yl]methylamino]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide

C29H44N10O7S2 — CID 126604249

IUPACN,N-diethyl-3-[[(2R)-4-[2-[ethyl-[[3-[(2-hydroxy-3-methoxypropyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfonyl]amino]ethyl]oxolan-2-yl]methylamino]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2nnc(NC[C@H]3CC(CCN(CC)S(=O)(=O)c4ccc5nnc(NCC(O)COC)n5c4)CO3)n2c1
InChIInChI=1S/C29H44N10O7S2/c1-5-36(6-2)47(41,42)24-8-10-27-33-35-29(39(27)17-24)31-16-23-14-21(19-46-23)12-13-37(7-3)48(43,44)25-9-11-26-32-34-28(38(26)18-25)30-15-22(40)20-45-4/h8-11,17-18,21-23,40H,5-7,12-16,19-20H2,1-4H3,(H,30,34)(H,31,35)/t21?,22?,23-/m1/s1
InChIKeyQVYKNLHEJQRYMO-XPPIMPSXSA-N
MW708.87 g/mol
LogP1.14
Rot. Bonds18

About N,N-diethyl-3-[[(2R)-4-[2-[ethyl-[[3-[(2-hydroxy-3-methoxypropyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfonyl]amino]ethyl]oxolan-2-yl]methylamino]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide

N,N-diethyl-3-[[(2R)-4-[2-[ethyl-[[3-[(2-hydroxy-3-methoxypropyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfonyl]amino]ethyl]oxolan-2-yl]methylamino]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide (PubChem CID 126604249) has the molecular formula C29H44N10O7S2 and a molecular weight of 708.87 g/mol. Its IUPAC name is N,N-diethyl-3-[[(2R)-4-[2-[ethyl-[[3-[(2-hydroxy-3-methoxypropyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfonyl]amino]ethyl]oxolan-2-yl]methylamino]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-[[(2R)-4-[2-[ethyl-[[3-[(2-hydroxy-3-methoxypropyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfonyl]amino]ethyl]oxolan-2-yl]methylamino]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
PubChem CID126604249
Molecular FormulaC29H44N10O7S2
Molecular Weight708.87 g/mol
Exact Mass708.28
IUPAC NameN,N-diethyl-3-[[(2R)-4-[2-[ethyl-[[3-[(2-hydroxy-3-methoxypropyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfonyl]amino]ethyl]oxolan-2-yl]methylamino]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2nnc(NC[C@H]3CC(CCN(CC)S(=O)(=O)c4ccc5nnc(NCC(O)COC)n5c4)CO3)n2c1
InChIInChI=1S/C29H44N10O7S2/c1-5-36(6-2)47(41,42)24-8-10-27-33-35-29(39(27)17-24)31-16-23-14-21(19-46-23)12-13-37(7-3)48(43,44)25-9-11-26-32-34-28(38(26)18-25)30-15-22(40)20-45-4/h8-11,17-18,21-23,40H,5-7,12-16,19-20H2,1-4H3,(H,30,34)(H,31,35)/t21?,22?,23-/m1/s1
InChIKeyQVYKNLHEJQRYMO-XPPIMPSXSA-N
XLogP1.14
TPSA197.89 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.87
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze N,N-diethyl-3-[[(2R)-4-[2-[ethyl-[[3-[(2-hydroxy-3-methoxypropyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfonyl]amino]ethyl]oxolan-2-yl]methylamino]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[(2R)-4-[2-[ethyl-[[3-[(2-hydroxy-3-methoxypropyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfonyl]amino]ethyl]oxolan-2-yl]methylamino]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The IUPAC name of N,N-diethyl-3-[[(2R)-4-[2-[ethyl-[[3-[(2-hydroxy-3-methoxypropyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfonyl]amino]ethyl]oxolan-2-yl]methylamino]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide (CID 126604249) is N,N-diethyl-3-[[(2R)-4-[2-[ethyl-[[3-[(2-hydroxy-3-methoxypropyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfonyl]amino]ethyl]oxolan-2-yl]methylamino]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide.
What is the SMILES notation for N,N-diethyl-3-[[(2R)-4-[2-[ethyl-[[3-[(2-hydroxy-3-methoxypropyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfonyl]amino]ethyl]oxolan-2-yl]methylamino]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The canonical SMILES for N,N-diethyl-3-[[(2R)-4-[2-[ethyl-[[3-[(2-hydroxy-3-methoxypropyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfonyl]amino]ethyl]oxolan-2-yl]methylamino]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2nnc(NC[C@H]3CC(CCN(CC)S(=O)(=O)c4ccc5nnc(NCC(O)COC)n5c4)CO3)n2c1.
What is the InChIKey of N,N-diethyl-3-[[(2R)-4-[2-[ethyl-[[3-[(2-hydroxy-3-methoxypropyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfonyl]amino]ethyl]oxolan-2-yl]methylamino]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The InChIKey is QVYKNLHEJQRYMO-XPPIMPSXSA-N. The full InChI is InChI=1S/C29H44N10O7S2/c1-5-36(6-2)47(41,42)24-8-10-27-33-35-29(39(27)17-24)31-16-23-14-21(19-46-23)12-13-37(7-3)48(43,44)25-9-11-26-32-34-28(38(26)18-25)30-15-22(40)20-45-4/h8-11,17-18,21-23,40H,5-7,12-16,19-20H2,1-4H3,(H,30,34)(H,31,35)/t21?,22?,23-/m1/s1.
What are the key properties of N,N-diethyl-3-[[(2R)-4-[2-[ethyl-[[3-[(2-hydroxy-3-methoxypropyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfonyl]amino]ethyl]oxolan-2-yl]methylamino]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
N,N-diethyl-3-[[(2R)-4-[2-[ethyl-[[3-[(2-hydroxy-3-methoxypropyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfonyl]amino]ethyl]oxolan-2-yl]methylamino]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide has a molecular weight of 708.87 g/mol, XLogP of 1.14, 18 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[(2R)-4-[2-[ethyl-[[3-[(2-hydroxy-3-methoxypropyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfonyl]amino]ethyl]oxolan-2-yl]methylamino]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide is sourced from PubChem (CID 126604249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).