N-[(3S,4R)-4-aminooxolan-3-yl]-4-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-[5-(dimethylcarbamoyl)-2-pyridinyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C41H42N8O5 — CID 151058708

IUPACN-[(3S,4R)-4-aminooxolan-3-yl]-4-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-[5-(dimethylcarbamoyl)-2-pyridinyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3ccnc4[nH]c(C(=O)N[C@@H]5COC[C@@H]5N)cc34)cc2-c2ccc(C(=O)N(C)C)cn2)cc1
InChIInChI=1S/C41H42N8O5/c1-48(2)41(51)27-9-14-35(44-19-27)33-17-28(31-15-16-43-38-32(31)18-36(46-38)40(50)47-37-24-54-23-34(37)42)20-45-39(33)49(21-25-5-10-29(52-3)11-6-25)22-26-7-12-30(53-4)13-8-26/h5-20,34,37H,21-24,42H2,1-4H3,(H,43,46)(H,47,50)/t34-,37+/m0/s1
InChIKeyMFRWAVMIFQDPTJ-PIZIKKFZSA-N
MW726.84 g/mol
LogP5.07
Rot. Bonds12

About N-[(3S,4R)-4-aminooxolan-3-yl]-4-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-[5-(dimethylcarbamoyl)-2-pyridinyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

N-[(3S,4R)-4-aminooxolan-3-yl]-4-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-[5-(dimethylcarbamoyl)-2-pyridinyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 151058708) has the molecular formula C41H42N8O5 and a molecular weight of 726.84 g/mol. Its IUPAC name is N-[(3S,4R)-4-aminooxolan-3-yl]-4-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-[5-(dimethylcarbamoyl)-2-pyridinyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-aminooxolan-3-yl]-4-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-[5-(dimethylcarbamoyl)-2-pyridinyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID151058708
Molecular FormulaC41H42N8O5
Molecular Weight726.84 g/mol
Exact Mass726.33
IUPAC NameN-[(3S,4R)-4-aminooxolan-3-yl]-4-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-[5-(dimethylcarbamoyl)-2-pyridinyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3ccnc4[nH]c(C(=O)N[C@@H]5COC[C@@H]5N)cc34)cc2-c2ccc(C(=O)N(C)C)cn2)cc1
InChIInChI=1S/C41H42N8O5/c1-48(2)41(51)27-9-14-35(44-19-27)33-17-28(31-15-16-43-38-32(31)18-36(46-38)40(50)47-37-24-54-23-34(37)42)20-45-39(33)49(21-25-5-10-29(52-3)11-6-25)22-26-7-12-30(53-4)13-8-26/h5-20,34,37H,21-24,42H2,1-4H3,(H,43,46)(H,47,50)/t34-,37+/m0/s1
InChIKeyMFRWAVMIFQDPTJ-PIZIKKFZSA-N
XLogP5.07
TPSA160.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.84
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-aminooxolan-3-yl]-4-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-[5-(dimethylcarbamoyl)-2-pyridinyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[(3S,4R)-4-aminooxolan-3-yl]-4-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-[5-(dimethylcarbamoyl)-2-pyridinyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 151058708) is N-[(3S,4R)-4-aminooxolan-3-yl]-4-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-[5-(dimethylcarbamoyl)-2-pyridinyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-aminooxolan-3-yl]-4-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-[5-(dimethylcarbamoyl)-2-pyridinyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-aminooxolan-3-yl]-4-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-[5-(dimethylcarbamoyl)-2-pyridinyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3ccnc4[nH]c(C(=O)N[C@@H]5COC[C@@H]5N)cc34)cc2-c2ccc(C(=O)N(C)C)cn2)cc1.
What is the InChIKey of N-[(3S,4R)-4-aminooxolan-3-yl]-4-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-[5-(dimethylcarbamoyl)-2-pyridinyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is MFRWAVMIFQDPTJ-PIZIKKFZSA-N. The full InChI is InChI=1S/C41H42N8O5/c1-48(2)41(51)27-9-14-35(44-19-27)33-17-28(31-15-16-43-38-32(31)18-36(46-38)40(50)47-37-24-54-23-34(37)42)20-45-39(33)49(21-25-5-10-29(52-3)11-6-25)22-26-7-12-30(53-4)13-8-26/h5-20,34,37H,21-24,42H2,1-4H3,(H,43,46)(H,47,50)/t34-,37+/m0/s1.
What are the key properties of N-[(3S,4R)-4-aminooxolan-3-yl]-4-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-[5-(dimethylcarbamoyl)-2-pyridinyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
N-[(3S,4R)-4-aminooxolan-3-yl]-4-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-[5-(dimethylcarbamoyl)-2-pyridinyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 726.84 g/mol, XLogP of 5.07, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-aminooxolan-3-yl]-4-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-[5-(dimethylcarbamoyl)-2-pyridinyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 151058708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).