methyl 1-ethyl-5-[[(2R)-4-methoxy-4-methylpentan-2-yl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate

C23H34N4O5 — CID 26219782

IUPACmethyl 1-ethyl-5-[[(2R)-4-methoxy-4-methylpentan-2-yl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCn1c(C(=O)OC)c(NC(=O)[C@H]2CCOC2)c2cc(N[C@H](C)CC(C)(C)OC)cnc21
InChIInChI=1S/C23H34N4O5/c1-7-27-19(22(29)30-5)18(26-21(28)15-8-9-32-13-15)17-10-16(12-24-20(17)27)25-14(2)11-23(3,4)31-6/h10,12,14-15,25H,7-9,11,13H2,1-6H3,(H,26,28)/t14-,15+/m1/s1
InChIKeyMQELNWXABDUIPD-CABCVRRESA-N
MW446.55 g/mol
LogP3.43
Rot. Bonds9

About methyl 1-ethyl-5-[[(2R)-4-methoxy-4-methylpentan-2-yl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 1-ethyl-5-[[(2R)-4-methoxy-4-methylpentan-2-yl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26219782) has the molecular formula C23H34N4O5 and a molecular weight of 446.55 g/mol. Its IUPAC name is methyl 1-ethyl-5-[[(2R)-4-methoxy-4-methylpentan-2-yl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-5-[[(2R)-4-methoxy-4-methylpentan-2-yl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26219782
Molecular FormulaC23H34N4O5
Molecular Weight446.55 g/mol
Exact Mass446.25
IUPAC Namemethyl 1-ethyl-5-[[(2R)-4-methoxy-4-methylpentan-2-yl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCn1c(C(=O)OC)c(NC(=O)[C@H]2CCOC2)c2cc(N[C@H](C)CC(C)(C)OC)cnc21
InChIInChI=1S/C23H34N4O5/c1-7-27-19(22(29)30-5)18(26-21(28)15-8-9-32-13-15)17-10-16(12-24-20(17)27)25-14(2)11-23(3,4)31-6/h10,12,14-15,25H,7-9,11,13H2,1-6H3,(H,26,28)/t14-,15+/m1/s1
InChIKeyMQELNWXABDUIPD-CABCVRRESA-N
XLogP3.43
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 1-ethyl-5-[[(2R)-4-methoxy-4-methylpentan-2-yl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-5-[[(2R)-4-methoxy-4-methylpentan-2-yl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 1-ethyl-5-[[(2R)-4-methoxy-4-methylpentan-2-yl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26219782) is methyl 1-ethyl-5-[[(2R)-4-methoxy-4-methylpentan-2-yl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 1-ethyl-5-[[(2R)-4-methoxy-4-methylpentan-2-yl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 1-ethyl-5-[[(2R)-4-methoxy-4-methylpentan-2-yl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate is CCn1c(C(=O)OC)c(NC(=O)[C@H]2CCOC2)c2cc(N[C@H](C)CC(C)(C)OC)cnc21.
What is the InChIKey of methyl 1-ethyl-5-[[(2R)-4-methoxy-4-methylpentan-2-yl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is MQELNWXABDUIPD-CABCVRRESA-N. The full InChI is InChI=1S/C23H34N4O5/c1-7-27-19(22(29)30-5)18(26-21(28)15-8-9-32-13-15)17-10-16(12-24-20(17)27)25-14(2)11-23(3,4)31-6/h10,12,14-15,25H,7-9,11,13H2,1-6H3,(H,26,28)/t14-,15+/m1/s1.
What are the key properties of methyl 1-ethyl-5-[[(2R)-4-methoxy-4-methylpentan-2-yl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 1-ethyl-5-[[(2R)-4-methoxy-4-methylpentan-2-yl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 446.55 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-5-[[(2R)-4-methoxy-4-methylpentan-2-yl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26219782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).