(17R,19S)-17-[(2-methylpropan-2-yl)oxy]-5,15,28-triazapentacyclo[21.3.1.12,6.08,13.015,19]octacosa-1(26),2(28),3,5,8,10,12,23(27),24-nonaen-20-one

C29H33N3O2 — CID 123435922

IUPAC(17R,19S)-17-[(2-methylpropan-2-yl)oxy]-5,15,28-triazapentacyclo[21.3.1.12,6.08,13.015,19]octacosa-1(26),2(28),3,5,8,10,12,23(27),24-nonaen-20-one
SMILESCC(C)(C)O[C@@H]1C[C@H]2C(=O)CCc3cccc(c3)-c3ccnc(n3)Cc3ccccc3CN2C1
InChIInChI=1S/C29H33N3O2/c1-29(2,3)34-24-17-26-27(33)12-11-20-7-6-10-22(15-20)25-13-14-30-28(31-25)16-21-8-4-5-9-23(21)18-32(26)19-24/h4-10,13-15,24,26H,11-12,16-19H2,1-3H3/t24-,26+/m1/s1
InChIKeyVRRHBFQEPPYKPW-RSXGOPAZSA-N
MW455.60 g/mol
LogP5.01
Rot. Bonds1

About (17R,19S)-17-[(2-methylpropan-2-yl)oxy]-5,15,28-triazapentacyclo[21.3.1.12,6.08,13.015,19]octacosa-1(26),2(28),3,5,8,10,12,23(27),24-nonaen-20-one

(17R,19S)-17-[(2-methylpropan-2-yl)oxy]-5,15,28-triazapentacyclo[21.3.1.12,6.08,13.015,19]octacosa-1(26),2(28),3,5,8,10,12,23(27),24-nonaen-20-one (PubChem CID 123435922) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is (17R,19S)-17-[(2-methylpropan-2-yl)oxy]-5,15,28-triazapentacyclo[21.3.1.12,6.08,13.015,19]octacosa-1(26),2(28),3,5,8,10,12,23(27),24-nonaen-20-one.

Molecular Properties

Compound Name(17R,19S)-17-[(2-methylpropan-2-yl)oxy]-5,15,28-triazapentacyclo[21.3.1.12,6.08,13.015,19]octacosa-1(26),2(28),3,5,8,10,12,23(27),24-nonaen-20-one
PubChem CID123435922
Molecular FormulaC29H33N3O2
Molecular Weight455.60 g/mol
Exact Mass455.26
IUPAC Name(17R,19S)-17-[(2-methylpropan-2-yl)oxy]-5,15,28-triazapentacyclo[21.3.1.12,6.08,13.015,19]octacosa-1(26),2(28),3,5,8,10,12,23(27),24-nonaen-20-one
SMILESCC(C)(C)O[C@@H]1C[C@H]2C(=O)CCc3cccc(c3)-c3ccnc(n3)Cc3ccccc3CN2C1
InChIInChI=1S/C29H33N3O2/c1-29(2,3)34-24-17-26-27(33)12-11-20-7-6-10-22(15-20)25-13-14-30-28(31-25)16-21-8-4-5-9-23(21)18-32(26)19-24/h4-10,13-15,24,26H,11-12,16-19H2,1-3H3/t24-,26+/m1/s1
InChIKeyVRRHBFQEPPYKPW-RSXGOPAZSA-N
XLogP5.01
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (17R,19S)-17-[(2-methylpropan-2-yl)oxy]-5,15,28-triazapentacyclo[21.3.1.12,6.08,13.015,19]octacosa-1(26),2(28),3,5,8,10,12,23(27),24-nonaen-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17R,19S)-17-[(2-methylpropan-2-yl)oxy]-5,15,28-triazapentacyclo[21.3.1.12,6.08,13.015,19]octacosa-1(26),2(28),3,5,8,10,12,23(27),24-nonaen-20-one?
The IUPAC name of (17R,19S)-17-[(2-methylpropan-2-yl)oxy]-5,15,28-triazapentacyclo[21.3.1.12,6.08,13.015,19]octacosa-1(26),2(28),3,5,8,10,12,23(27),24-nonaen-20-one (CID 123435922) is (17R,19S)-17-[(2-methylpropan-2-yl)oxy]-5,15,28-triazapentacyclo[21.3.1.12,6.08,13.015,19]octacosa-1(26),2(28),3,5,8,10,12,23(27),24-nonaen-20-one.
What is the SMILES notation for (17R,19S)-17-[(2-methylpropan-2-yl)oxy]-5,15,28-triazapentacyclo[21.3.1.12,6.08,13.015,19]octacosa-1(26),2(28),3,5,8,10,12,23(27),24-nonaen-20-one?
The canonical SMILES for (17R,19S)-17-[(2-methylpropan-2-yl)oxy]-5,15,28-triazapentacyclo[21.3.1.12,6.08,13.015,19]octacosa-1(26),2(28),3,5,8,10,12,23(27),24-nonaen-20-one is CC(C)(C)O[C@@H]1C[C@H]2C(=O)CCc3cccc(c3)-c3ccnc(n3)Cc3ccccc3CN2C1.
What is the InChIKey of (17R,19S)-17-[(2-methylpropan-2-yl)oxy]-5,15,28-triazapentacyclo[21.3.1.12,6.08,13.015,19]octacosa-1(26),2(28),3,5,8,10,12,23(27),24-nonaen-20-one?
The InChIKey is VRRHBFQEPPYKPW-RSXGOPAZSA-N. The full InChI is InChI=1S/C29H33N3O2/c1-29(2,3)34-24-17-26-27(33)12-11-20-7-6-10-22(15-20)25-13-14-30-28(31-25)16-21-8-4-5-9-23(21)18-32(26)19-24/h4-10,13-15,24,26H,11-12,16-19H2,1-3H3/t24-,26+/m1/s1.
What are the key properties of (17R,19S)-17-[(2-methylpropan-2-yl)oxy]-5,15,28-triazapentacyclo[21.3.1.12,6.08,13.015,19]octacosa-1(26),2(28),3,5,8,10,12,23(27),24-nonaen-20-one?
(17R,19S)-17-[(2-methylpropan-2-yl)oxy]-5,15,28-triazapentacyclo[21.3.1.12,6.08,13.015,19]octacosa-1(26),2(28),3,5,8,10,12,23(27),24-nonaen-20-one has a molecular weight of 455.60 g/mol, XLogP of 5.01, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (17R,19S)-17-[(2-methylpropan-2-yl)oxy]-5,15,28-triazapentacyclo[21.3.1.12,6.08,13.015,19]octacosa-1(26),2(28),3,5,8,10,12,23(27),24-nonaen-20-one is sourced from PubChem (CID 123435922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).