1-[3-cyclopropyl-1-[1-[[4-fluoro-1-[3-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione

C48H59FN10O4 — CID 176561998

IUPAC1-[3-cyclopropyl-1-[1-[[4-fluoro-1-[3-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione
SMILESCc1cc(C(=O)N2CCC(F)(CN3CCC(n4cc(C5CC5)c5cc(N6CCC(=O)NC6=O)cnc54)CC3)CC2)ccc1C1CCCN(C(/C=C(\N)c2ccccc2O)=C(N)N)C1
InChIInChI=1S/C48H59FN10O4/c1-30-23-32(10-11-36(30)33-5-4-17-57(27-33)41(44(51)52)25-40(50)37-6-2-3-7-42(37)60)46(62)56-21-15-48(49,16-22-56)29-55-18-12-34(13-19-55)59-28-39(31-8-9-31)38-24-35(26-53-45(38)59)58-20-14-43(61)54-47(58)63/h2-3,6-7,10-11,23-26,28,31,33-34,60H,4-5,8-9,12-22,27,29,50-52H2,1H3,(H,54,61,63)/b40-25-
InChIKeyPNALBDVLDQMNQS-QNHWSJEBSA-N
MW859.06 g/mol
LogP5.92
Rot. Bonds10

About 1-[3-cyclopropyl-1-[1-[[4-fluoro-1-[3-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione

1-[3-cyclopropyl-1-[1-[[4-fluoro-1-[3-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione (PubChem CID 176561998) has the molecular formula C48H59FN10O4 and a molecular weight of 859.06 g/mol. Its IUPAC name is 1-[3-cyclopropyl-1-[1-[[4-fluoro-1-[3-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[3-cyclopropyl-1-[1-[[4-fluoro-1-[3-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione
PubChem CID176561998
Molecular FormulaC48H59FN10O4
Molecular Weight859.06 g/mol
Exact Mass858.47
IUPAC Name1-[3-cyclopropyl-1-[1-[[4-fluoro-1-[3-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione
SMILESCc1cc(C(=O)N2CCC(F)(CN3CCC(n4cc(C5CC5)c5cc(N6CCC(=O)NC6=O)cnc54)CC3)CC2)ccc1C1CCCN(C(/C=C(\N)c2ccccc2O)=C(N)N)C1
InChIInChI=1S/C48H59FN10O4/c1-30-23-32(10-11-36(30)33-5-4-17-57(27-33)41(44(51)52)25-40(50)37-6-2-3-7-42(37)60)46(62)56-21-15-48(49,16-22-56)29-55-18-12-34(13-19-55)59-28-39(31-8-9-31)38-24-35(26-53-45(38)59)58-20-14-43(61)54-47(58)63/h2-3,6-7,10-11,23-26,28,31,33-34,60H,4-5,8-9,12-22,27,29,50-52H2,1H3,(H,54,61,63)/b40-25-
InChIKeyPNALBDVLDQMNQS-QNHWSJEBSA-N
XLogP5.92
TPSA192.31 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.06
LogP ≤ 55.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[3-cyclopropyl-1-[1-[[4-fluoro-1-[3-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyclopropyl-1-[1-[[4-fluoro-1-[3-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[3-cyclopropyl-1-[1-[[4-fluoro-1-[3-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione (CID 176561998) is 1-[3-cyclopropyl-1-[1-[[4-fluoro-1-[3-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[3-cyclopropyl-1-[1-[[4-fluoro-1-[3-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[3-cyclopropyl-1-[1-[[4-fluoro-1-[3-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione is Cc1cc(C(=O)N2CCC(F)(CN3CCC(n4cc(C5CC5)c5cc(N6CCC(=O)NC6=O)cnc54)CC3)CC2)ccc1C1CCCN(C(/C=C(\N)c2ccccc2O)=C(N)N)C1.
What is the InChIKey of 1-[3-cyclopropyl-1-[1-[[4-fluoro-1-[3-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?
The InChIKey is PNALBDVLDQMNQS-QNHWSJEBSA-N. The full InChI is InChI=1S/C48H59FN10O4/c1-30-23-32(10-11-36(30)33-5-4-17-57(27-33)41(44(51)52)25-40(50)37-6-2-3-7-42(37)60)46(62)56-21-15-48(49,16-22-56)29-55-18-12-34(13-19-55)59-28-39(31-8-9-31)38-24-35(26-53-45(38)59)58-20-14-43(61)54-47(58)63/h2-3,6-7,10-11,23-26,28,31,33-34,60H,4-5,8-9,12-22,27,29,50-52H2,1H3,(H,54,61,63)/b40-25-.
What are the key properties of 1-[3-cyclopropyl-1-[1-[[4-fluoro-1-[3-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?
1-[3-cyclopropyl-1-[1-[[4-fluoro-1-[3-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione has a molecular weight of 859.06 g/mol, XLogP of 5.92, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyclopropyl-1-[1-[[4-fluoro-1-[3-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 176561998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).