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

C29H40N4O2 — CID 45483901

IUPAC(5-amino-2-pyridinyl)-[9-[(2-ethyl-2-propyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
SMILESCCCC1(CC)Cc2c(CN3CCC4(CC3)CCN(C(=O)c3ccc(N)cn3)CC4)cccc2O1
InChIInChI=1S/C29H40N4O2/c1-3-10-29(4-2)19-24-22(6-5-7-26(24)35-29)21-32-15-11-28(12-16-32)13-17-33(18-14-28)27(34)25-9-8-23(30)20-31-25/h5-9,20H,3-4,10-19,21,30H2,1-2H3
InChIKeyKXLSNWXEEUBBQQ-UHFFFAOYSA-N
MW476.67 g/mol
LogP5.07
Rot. Bonds6

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

(5-amino-2-pyridinyl)-[9-[(2-ethyl-2-propyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone (PubChem CID 45483901) has the molecular formula C29H40N4O2 and a molecular weight of 476.67 g/mol. Its IUPAC name is (5-amino-2-pyridinyl)-[9-[(2-ethyl-2-propyl-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-ethyl-2-propyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
PubChem CID45483901
Molecular FormulaC29H40N4O2
Molecular Weight476.67 g/mol
Exact Mass476.32
IUPAC Name(5-amino-2-pyridinyl)-[9-[(2-ethyl-2-propyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
SMILESCCCC1(CC)Cc2c(CN3CCC4(CC3)CCN(C(=O)c3ccc(N)cn3)CC4)cccc2O1
InChIInChI=1S/C29H40N4O2/c1-3-10-29(4-2)19-24-22(6-5-7-26(24)35-29)21-32-15-11-28(12-16-32)13-17-33(18-14-28)27(34)25-9-8-23(30)20-31-25/h5-9,20H,3-4,10-19,21,30H2,1-2H3
InChIKeyKXLSNWXEEUBBQQ-UHFFFAOYSA-N
XLogP5.07
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.67
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-amino-2-pyridinyl)-[9-[(2-ethyl-2-propyl-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-ethyl-2-propyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone (CID 45483901) is (5-amino-2-pyridinyl)-[9-[(2-ethyl-2-propyl-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-ethyl-2-propyl-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-ethyl-2-propyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone is CCCC1(CC)Cc2c(CN3CCC4(CC3)CCN(C(=O)c3ccc(N)cn3)CC4)cccc2O1.
What is the InChIKey of (5-amino-2-pyridinyl)-[9-[(2-ethyl-2-propyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The InChIKey is KXLSNWXEEUBBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O2/c1-3-10-29(4-2)19-24-22(6-5-7-26(24)35-29)21-32-15-11-28(12-16-32)13-17-33(18-14-28)27(34)25-9-8-23(30)20-31-25/h5-9,20H,3-4,10-19,21,30H2,1-2H3.
What are the key properties of (5-amino-2-pyridinyl)-[9-[(2-ethyl-2-propyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
(5-amino-2-pyridinyl)-[9-[(2-ethyl-2-propyl-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 5.07, 6 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-ethyl-2-propyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone is sourced from PubChem (CID 45483901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).