(2S,3R,4R,6S)-4-[[5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-methylamino]-3-methoxy-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one

C40H34N6O3 — CID 171350370

IUPAC(2S,3R,4R,6S)-4-[[5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-methylamino]-3-methoxy-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
SMILESCO[C@@H]1[C@H](N(C)c2ncc(-c3c[nH]c4ccccc34)o2)C[C@H]2C[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIInChI=1S/C40H34N6O3/c1-40-17-21(16-30(37(40)48-3)44(2)39-43-20-31(49-39)25-18-41-27-13-7-4-10-22(25)27)45-28-14-8-5-11-23(28)33-34-26(19-42-38(34)47)32-24-12-6-9-15-29(24)46(40)36(32)35(33)45/h4-15,18,20-21,30,37,41H,16-17,19H2,1-3H3,(H,42,47)/t21-,30+,37+,40-/m0/s1
InChIKeyQWJJLTADMMYRIP-UZGXRSSZSA-N
MW646.75 g/mol
LogP7.87
Rot. Bonds4

About (2S,3R,4R,6S)-4-[[5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-methylamino]-3-methoxy-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one

(2S,3R,4R,6S)-4-[[5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-methylamino]-3-methoxy-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one (PubChem CID 171350370) has the molecular formula C40H34N6O3 and a molecular weight of 646.75 g/mol. Its IUPAC name is (2S,3R,4R,6S)-4-[[5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-methylamino]-3-methoxy-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one.

Molecular Properties

Compound Name(2S,3R,4R,6S)-4-[[5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-methylamino]-3-methoxy-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
PubChem CID171350370
Molecular FormulaC40H34N6O3
Molecular Weight646.75 g/mol
Exact Mass646.27
IUPAC Name(2S,3R,4R,6S)-4-[[5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-methylamino]-3-methoxy-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
SMILESCO[C@@H]1[C@H](N(C)c2ncc(-c3c[nH]c4ccccc34)o2)C[C@H]2C[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIInChI=1S/C40H34N6O3/c1-40-17-21(16-30(37(40)48-3)44(2)39-43-20-31(49-39)25-18-41-27-13-7-4-10-22(25)27)45-28-14-8-5-11-23(28)33-34-26(19-42-38(34)47)32-24-12-6-9-15-29(24)46(40)36(32)35(33)45/h4-15,18,20-21,30,37,41H,16-17,19H2,1-3H3,(H,42,47)/t21-,30+,37+,40-/m0/s1
InChIKeyQWJJLTADMMYRIP-UZGXRSSZSA-N
XLogP7.87
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.75
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,6S)-4-[[5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-methylamino]-3-methoxy-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,6S)-4-[[5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-methylamino]-3-methoxy-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one?
The IUPAC name of (2S,3R,4R,6S)-4-[[5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-methylamino]-3-methoxy-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one (CID 171350370) is (2S,3R,4R,6S)-4-[[5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-methylamino]-3-methoxy-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one.
What is the SMILES notation for (2S,3R,4R,6S)-4-[[5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-methylamino]-3-methoxy-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one?
The canonical SMILES for (2S,3R,4R,6S)-4-[[5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-methylamino]-3-methoxy-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one is CO[C@@H]1[C@H](N(C)c2ncc(-c3c[nH]c4ccccc34)o2)C[C@H]2C[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4.
What is the InChIKey of (2S,3R,4R,6S)-4-[[5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-methylamino]-3-methoxy-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one?
The InChIKey is QWJJLTADMMYRIP-UZGXRSSZSA-N. The full InChI is InChI=1S/C40H34N6O3/c1-40-17-21(16-30(37(40)48-3)44(2)39-43-20-31(49-39)25-18-41-27-13-7-4-10-22(25)27)45-28-14-8-5-11-23(28)33-34-26(19-42-38(34)47)32-24-12-6-9-15-29(24)46(40)36(32)35(33)45/h4-15,18,20-21,30,37,41H,16-17,19H2,1-3H3,(H,42,47)/t21-,30+,37+,40-/m0/s1.
What are the key properties of (2S,3R,4R,6S)-4-[[5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-methylamino]-3-methoxy-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one?
(2S,3R,4R,6S)-4-[[5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-methylamino]-3-methoxy-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one has a molecular weight of 646.75 g/mol, XLogP of 7.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,6S)-4-[[5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-methylamino]-3-methoxy-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one is sourced from PubChem (CID 171350370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).