(5-amino-2-pyridinyl)-[9-[(2-tert-butyl-2-methyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone

C29H40N4O2 — CID 45483880

IUPAC(5-amino-2-pyridinyl)-[9-[(2-tert-butyl-2-methyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
SMILESCC(C)(C)C1(C)Cc2c(CN3CCC4(CC3)CCN(C(=O)c3ccc(N)cn3)CC4)cccc2O1
InChIInChI=1S/C29H40N4O2/c1-27(2,3)28(4)18-23-21(6-5-7-25(23)35-28)20-32-14-10-29(11-15-32)12-16-33(17-13-29)26(34)24-9-8-22(30)19-31-24/h5-9,19H,10-18,20,30H2,1-4H3
InChIKeyFURLYCMNDIFIIK-UHFFFAOYSA-N
MW476.67 g/mol
LogP4.92
Rot. Bonds3

About (5-amino-2-pyridinyl)-[9-[(2-tert-butyl-2-methyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone

(5-amino-2-pyridinyl)-[9-[(2-tert-butyl-2-methyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone (PubChem CID 45483880) has the molecular formula C29H40N4O2 and a molecular weight of 476.67 g/mol. Its IUPAC name is (5-amino-2-pyridinyl)-[9-[(2-tert-butyl-2-methyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone.

Molecular Properties

Compound Name(5-amino-2-pyridinyl)-[9-[(2-tert-butyl-2-methyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
PubChem CID45483880
Molecular FormulaC29H40N4O2
Molecular Weight476.67 g/mol
Exact Mass476.32
IUPAC Name(5-amino-2-pyridinyl)-[9-[(2-tert-butyl-2-methyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
SMILESCC(C)(C)C1(C)Cc2c(CN3CCC4(CC3)CCN(C(=O)c3ccc(N)cn3)CC4)cccc2O1
InChIInChI=1S/C29H40N4O2/c1-27(2,3)28(4)18-23-21(6-5-7-25(23)35-28)20-32-14-10-29(11-15-32)12-16-33(17-13-29)26(34)24-9-8-22(30)19-31-24/h5-9,19H,10-18,20,30H2,1-4H3
InChIKeyFURLYCMNDIFIIK-UHFFFAOYSA-N
XLogP4.92
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.67
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5-amino-2-pyridinyl)-[9-[(2-tert-butyl-2-methyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-amino-2-pyridinyl)-[9-[(2-tert-butyl-2-methyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The IUPAC name of (5-amino-2-pyridinyl)-[9-[(2-tert-butyl-2-methyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone (CID 45483880) is (5-amino-2-pyridinyl)-[9-[(2-tert-butyl-2-methyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone.
What is the SMILES notation for (5-amino-2-pyridinyl)-[9-[(2-tert-butyl-2-methyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The canonical SMILES for (5-amino-2-pyridinyl)-[9-[(2-tert-butyl-2-methyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone is CC(C)(C)C1(C)Cc2c(CN3CCC4(CC3)CCN(C(=O)c3ccc(N)cn3)CC4)cccc2O1.
What is the InChIKey of (5-amino-2-pyridinyl)-[9-[(2-tert-butyl-2-methyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The InChIKey is FURLYCMNDIFIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O2/c1-27(2,3)28(4)18-23-21(6-5-7-25(23)35-28)20-32-14-10-29(11-15-32)12-16-33(17-13-29)26(34)24-9-8-22(30)19-31-24/h5-9,19H,10-18,20,30H2,1-4H3.
What are the key properties of (5-amino-2-pyridinyl)-[9-[(2-tert-butyl-2-methyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
(5-amino-2-pyridinyl)-[9-[(2-tert-butyl-2-methyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone has a molecular weight of 476.67 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-pyridinyl)-[9-[(2-tert-butyl-2-methyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone is sourced from PubChem (CID 45483880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).