[6-[4-[2-[[2-hydroxy-3-(1H-indazol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]-morpholin-4-ylmethanone

C30H35N5O5 — CID 22980235

IUPAC[6-[4-[2-[[2-hydroxy-3-(1H-indazol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]-morpholin-4-ylmethanone
SMILESCC(C)(Cc1ccc(Oc2ccc(C(=O)N3CCOCC3)cn2)cc1)NCC(O)COc1cccc2[nH]ncc12
InChIInChI=1S/C30H35N5O5/c1-30(2,32-18-23(36)20-39-27-5-3-4-26-25(27)19-33-34-26)16-21-6-9-24(10-7-21)40-28-11-8-22(17-31-28)29(37)35-12-14-38-15-13-35/h3-11,17,19,23,32,36H,12-16,18,20H2,1-2H3,(H,33,34)
InChIKeyMFIFVMZYCXJWRF-UHFFFAOYSA-N
MW545.64 g/mol
LogP3.57
Rot. Bonds11

About [6-[4-[2-[[2-hydroxy-3-(1H-indazol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]-morpholin-4-ylmethanone

[6-[4-[2-[[2-hydroxy-3-(1H-indazol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]-morpholin-4-ylmethanone (PubChem CID 22980235) has the molecular formula C30H35N5O5 and a molecular weight of 545.64 g/mol. Its IUPAC name is [6-[4-[2-[[2-hydroxy-3-(1H-indazol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[6-[4-[2-[[2-hydroxy-3-(1H-indazol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]-morpholin-4-ylmethanone
PubChem CID22980235
Molecular FormulaC30H35N5O5
Molecular Weight545.64 g/mol
Exact Mass545.26
IUPAC Name[6-[4-[2-[[2-hydroxy-3-(1H-indazol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]-morpholin-4-ylmethanone
SMILESCC(C)(Cc1ccc(Oc2ccc(C(=O)N3CCOCC3)cn2)cc1)NCC(O)COc1cccc2[nH]ncc12
InChIInChI=1S/C30H35N5O5/c1-30(2,32-18-23(36)20-39-27-5-3-4-26-25(27)19-33-34-26)16-21-6-9-24(10-7-21)40-28-11-8-22(17-31-28)29(37)35-12-14-38-15-13-35/h3-11,17,19,23,32,36H,12-16,18,20H2,1-2H3,(H,33,34)
InChIKeyMFIFVMZYCXJWRF-UHFFFAOYSA-N
XLogP3.57
TPSA121.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-[4-[2-[[2-hydroxy-3-(1H-indazol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]-morpholin-4-ylmethanone?
The IUPAC name of [6-[4-[2-[[2-hydroxy-3-(1H-indazol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]-morpholin-4-ylmethanone (CID 22980235) is [6-[4-[2-[[2-hydroxy-3-(1H-indazol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [6-[4-[2-[[2-hydroxy-3-(1H-indazol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]-morpholin-4-ylmethanone?
The canonical SMILES for [6-[4-[2-[[2-hydroxy-3-(1H-indazol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]-morpholin-4-ylmethanone is CC(C)(Cc1ccc(Oc2ccc(C(=O)N3CCOCC3)cn2)cc1)NCC(O)COc1cccc2[nH]ncc12.
What is the InChIKey of [6-[4-[2-[[2-hydroxy-3-(1H-indazol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]-morpholin-4-ylmethanone?
The InChIKey is MFIFVMZYCXJWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O5/c1-30(2,32-18-23(36)20-39-27-5-3-4-26-25(27)19-33-34-26)16-21-6-9-24(10-7-21)40-28-11-8-22(17-31-28)29(37)35-12-14-38-15-13-35/h3-11,17,19,23,32,36H,12-16,18,20H2,1-2H3,(H,33,34).
What are the key properties of [6-[4-[2-[[2-hydroxy-3-(1H-indazol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]-morpholin-4-ylmethanone?
[6-[4-[2-[[2-hydroxy-3-(1H-indazol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]-morpholin-4-ylmethanone has a molecular weight of 545.64 g/mol, XLogP of 3.57, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[2-[[2-hydroxy-3-(1H-indazol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 22980235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).